2-Hydroxy-2-(3-phenoxyphenyl)acetonitrile

Details

• Internal ID: c661c5dc-c2b2-40ac-91f7-5c602c6b007c
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: 2-hydroxy-2-(3-phenoxyphenyl)acetonitrile
• SMILES (Canonical): C1=CC=C(C=C1)OC2=CC=CC(=C2)C(C#N)O
• SMILES (Isomeric): C1=CC=C(C=C1)OC2=CC=CC(=C2)C(C#N)O
• InChI: InChI=1S/C14H11NO2/c15-10-14(16)11-5-4-8-13(9-11)17-12-6-2-1-3-7-12/h1-9,14,16H
• InChI Key: GXUQMKBQDGPMKZ-UHFFFAOYSA-N
• Popularity: 54 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₁NO₂
• Molecular Weight: 225.24 g/mol
• Exact Mass: 225.078978594 g/mol
• Topological Polar Surface Area (TPSA): 53.20 Ų
• XlogP: 2.60

Synonyms

• 39515-47-4
• 3-Phenoxybenzaldehyde cyanohydrin
• 52315-06-7
• 3-Phenoxymandelonitrile
• m-Phenoxybenzaldehyde cyanohydrin
• 3-Phenoxybenzaldehydecyanohydrin
• Benzeneacetonitrile, .alpha.-hydroxy-3-phenoxy-
• 3-Phenoxy-alpha-cyanobenzyl alcohol
• (3-Phenoxyphenyl)glycolonitrile
• EINECS 254-486-6
• EINECS 257-841-3
• (S)-alpha-hydroxy-3-phenoxy-benzeneacetonitrile
• alpha-Hydroxy-m-phenoxyphenylacetonitrile
• (S)-(-)-alpha-Cyano-3-phenoxybenzyl alcohol
• Benzeneacetonitrile, alpha-hydroxy-3-phenoxy-
• SCHEMBL192456
• alpha-Hydroxy-3-phenoxybenzeneacetonitrile (alphaS)-
• Benzeneacetonitrile, alpha-hydroxy-3-phenoxy-, (S)-
• (cyano)(3-phenoxyphenyl)methanol
• Benzeneacetonitrile, alpha-hydroxy-3-phenoxy-, (alphaS)-
• DTXSID00885773
• alpha-Cyano-m-phenoxybenzyl alcohol
• alpha-cyano-3-phenoxybenzyl alcohol
• BCP26330
• alpha-cyano-3-phenoxy-benzyl alcohol
• MFCD00001861
• Hydroxy-(3-phenoxyphenyl)acetonitrile
• AKOS005831715
• Hydroxy(3-phenoxyphenyl)acetonitrile #
• (+)-alpha-cyano-3-phenoxybenzyl alcohol
• (RS)-alpha-Cyano-3-phenoxybenzyl alcohol
• (RS)alpha-cyano-3-phenoxy-benzyl alcohol
• alpha-Hydroxy-3-phenoxybenzeneacetonitrile
• AS-38226
• alpha-hydroxy-3-phenoxy-benzeneacetonitrile
• (+/-)-alpha-cyano-3-phenoxybenzyl alcohol
• 2-oxidanyl-2-(3-phenoxyphenyl)ethanenitrile
• CS-0171407
• FT-0605327
• FT-0616311
• FT-0616312
• EC 441-070-6
• A824596
• A829021
• W-105838
• Benzeneacetonitrile, .alpha.-hydroxy-3-phenoxy-, (.+/-.)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	94.51%	90.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.11%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.02%	91.11%
CHEMBL2535	P11166	Glucose transporter	91.49%	98.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.38%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.26%	95.56%
CHEMBL3902	P09211	Glutathione S-transferase Pi	89.23%	93.81%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.86%	96.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.37%	94.08%
CHEMBL2581	P07339	Cathepsin D	87.00%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.46%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.02%	96.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.11%	94.23%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.21%	96.09%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	80.81%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.55%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 93218
• LOTUS: LTS0221840
• wikiData: Q82864459