Phenol, 2,2'-(2-methylpropylidene)bis(4,6-dimethyl-

Details

• Internal ID: fe5da5f4-d81e-40f6-ae2b-868a68dd66a9
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 2-[1-(2-hydroxy-3,5-dimethylphenyl)-2-methylpropyl]-4,6-dimethylphenol
• SMILES (Canonical): CC1=CC(=C(C(=C1)C(C2=CC(=CC(=C2O)C)C)C(C)C)O)C
• SMILES (Isomeric): CC1=CC(=C(C(=C1)C(C2=CC(=CC(=C2O)C)C)C(C)C)O)C
• InChI: InChI=1S/C20H26O2/c1-11(2)18(16-9-12(3)7-14(5)19(16)21)17-10-13(4)8-15(6)20(17)22/h7-11,18,21-22H,1-6H3
• InChI Key: SZAQZZKNQILGPU-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₂
• Molecular Weight: 298.40 g/mol
• Exact Mass: 298.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 5.70

Synonyms

• Phenol, 2,2'-(2-methylpropylidene)bis(4,6-dimethyl-
• Metaseol
• 2-[1-(2-hydroxy-3,5-dimethylphenyl)-2-methylpropyl]-4,6-dimethylphenol
• Phenol, 2,2'-(2-methylpropylidene)bis[4,6-dimethyl-
• Vulkanox NKF
• 2,2'-(2-Methylpropylidene)bis(4,6-xylenol)
• 2,2'-(2-methylpropylidene)bis[4,6-xylenol]
• 2,2'-Isobutylidenebis(4,6-dimethylphenol)
• EINECS 251-394-8
• 2,4-Xylenol, 6,6'-isobutylidenedi-
• 2,2'-(2-Methylpropylidene)bis(4,6-dimethylphenol)
• BRN 2148314
• 2,2'-Isobutylidene-bis(4,6-dimethylphenol)
• Phenol,2,2'-(2-methylpropylidene)bis[4,6-dimethyl-
• 3-06-00-05547 (Beilstein Handbook Reference)
• 63530-23-4
• SCHEMBL223172
• DTXSID50865666
• 2-[1-(2-HYDROXY-3,5-DIMETHYL-PHENYL)-2-METHYL-PROPYL]-4,6-DIMETHYL-PHENOL
• 2,2'-Isobutyliden-bis-(4,6-di-methylphenol)
• W-110832

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.12%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.01%	98.95%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	86.00%	97.23%
CHEMBL3401	O75469	Pregnane X receptor	85.67%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.83%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.59%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.12%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.87%	90.71%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.70%	93.65%

Plants that contains it

• Metasequoia glyptostroboides

Cross-Links

• PubChem: 94446
• LOTUS: LTS0150194
• wikiData: Q82854661