2-[1-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1-(2-hydroxyphenyl)ethyl]-3-methylphenol

C31H32O3 — CID 150513820

IUPAC2-[1-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1-(2-hydroxyphenyl)ethyl]-3-methylphenol
SMILESCc1cc(C(C)(C)c2ccc(C(C)(c3ccccc3O)c3c(C)cccc3O)cc2)ccc1O
InChIInChI=1S/C31H32O3/c1-20-9-8-12-28(34)29(20)31(5,25-10-6-7-11-27(25)33)23-15-13-22(14-16-23)30(3,4)24-17-18-26(32)21(2)19-24/h6-19,32-34H,1-5H3
InChIKeyIAKGTPWXPCQNNN-UHFFFAOYSA-N
MW452.59 g/mol
LogP7.10
Rot. Bonds5

About 2-[1-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1-(2-hydroxyphenyl)ethyl]-3-methylphenol

2-[1-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1-(2-hydroxyphenyl)ethyl]-3-methylphenol (PubChem CID 150513820) has the molecular formula C31H32O3 and a molecular weight of 452.59 g/mol. Its IUPAC name is 2-[1-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1-(2-hydroxyphenyl)ethyl]-3-methylphenol.

Molecular Properties

Compound Name2-[1-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1-(2-hydroxyphenyl)ethyl]-3-methylphenol
PubChem CID150513820
Molecular FormulaC31H32O3
Molecular Weight452.59 g/mol
Exact Mass452.24
IUPAC Name2-[1-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1-(2-hydroxyphenyl)ethyl]-3-methylphenol
SMILESCc1cc(C(C)(C)c2ccc(C(C)(c3ccccc3O)c3c(C)cccc3O)cc2)ccc1O
InChIInChI=1S/C31H32O3/c1-20-9-8-12-28(34)29(20)31(5,25-10-6-7-11-27(25)33)23-15-13-22(14-16-23)30(3,4)24-17-18-26(32)21(2)19-24/h6-19,32-34H,1-5H3
InChIKeyIAKGTPWXPCQNNN-UHFFFAOYSA-N
XLogP7.10
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethylphenol;4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol
CID 141474948
4-[2-[3-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methylphenol
CID 23033100
4-[2-[3-[2-[3-(1,1-dinaphthalen-1-ylethyl)-4-hydroxyphenyl]propan-2-yl]phenyl]propan-2-yl]-2-methylphenol
CID 153433860
4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol
CID 130296994
4-[2-(4-hydroxyphenyl)propan-2-yl]-2-methylphenol
CID 14389009
carbanide;4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;yttrium
CID 169320278
4-[1-(4-hydroxy-3-methylphenyl)-1-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]ethyl]-2-methylphenol
CID 22392546
4-[2-[3-tert-butyl-5-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methylphenol
CID 144899041
4-[1-(4-hydroxy-3-methylphenyl)-1-phenylethyl]benzene-1,3-diol
CID 139838653
4-[(1R)-1-[4-[2-(3-fluoro-4-methylphenyl)propan-2-yl]phenyl]-1-(3-methylphenyl)ethyl]-2-methylphenol
CID 71021734
4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2,6-dimethylphenol;4-[2-(4-hydroxyphenyl)propan-2-yl]-2,6-dimethylphenol
CID 67024119
diphenyl carbonate;4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol
CID 170853175

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1-(2-hydroxyphenyl)ethyl]-3-methylphenol?
The IUPAC name of 2-[1-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1-(2-hydroxyphenyl)ethyl]-3-methylphenol (CID 150513820) is 2-[1-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1-(2-hydroxyphenyl)ethyl]-3-methylphenol.
What is the SMILES notation for 2-[1-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1-(2-hydroxyphenyl)ethyl]-3-methylphenol?
The canonical SMILES for 2-[1-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1-(2-hydroxyphenyl)ethyl]-3-methylphenol is Cc1cc(C(C)(C)c2ccc(C(C)(c3ccccc3O)c3c(C)cccc3O)cc2)ccc1O.
What is the InChIKey of 2-[1-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1-(2-hydroxyphenyl)ethyl]-3-methylphenol?
The InChIKey is IAKGTPWXPCQNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O3/c1-20-9-8-12-28(34)29(20)31(5,25-10-6-7-11-27(25)33)23-15-13-22(14-16-23)30(3,4)24-17-18-26(32)21(2)19-24/h6-19,32-34H,1-5H3.
What are the key properties of 2-[1-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1-(2-hydroxyphenyl)ethyl]-3-methylphenol?
2-[1-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1-(2-hydroxyphenyl)ethyl]-3-methylphenol has a molecular weight of 452.59 g/mol, XLogP of 7.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-1-(2-hydroxyphenyl)ethyl]-3-methylphenol is sourced from PubChem (CID 150513820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).