4-[1-(4-hydroxy-3-methylphenyl)-1-phenylethyl]benzene-1,3-diol

C21H20O3 — CID 139838653

IUPAC4-[1-(4-hydroxy-3-methylphenyl)-1-phenylethyl]benzene-1,3-diol
SMILESCc1cc(C(C)(c2ccccc2)c2ccc(O)cc2O)ccc1O
InChIInChI=1S/C21H20O3/c1-14-12-16(8-11-19(14)23)21(2,15-6-4-3-5-7-15)18-10-9-17(22)13-20(18)24/h3-13,22-24H,1-2H3
InChIKeyOJXKFRHNLLQWGC-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.47
Rot. Bonds3

About 4-[1-(4-hydroxy-3-methylphenyl)-1-phenylethyl]benzene-1,3-diol

4-[1-(4-hydroxy-3-methylphenyl)-1-phenylethyl]benzene-1,3-diol (PubChem CID 139838653) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-[1-(4-hydroxy-3-methylphenyl)-1-phenylethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-(4-hydroxy-3-methylphenyl)-1-phenylethyl]benzene-1,3-diol
PubChem CID139838653
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Name4-[1-(4-hydroxy-3-methylphenyl)-1-phenylethyl]benzene-1,3-diol
SMILESCc1cc(C(C)(c2ccccc2)c2ccc(O)cc2O)ccc1O
InChIInChI=1S/C21H20O3/c1-14-12-16(8-11-19(14)23)21(2,15-6-4-3-5-7-15)18-10-9-17(22)13-20(18)24/h3-13,22-24H,1-2H3
InChIKeyOJXKFRHNLLQWGC-UHFFFAOYSA-N
XLogP4.47
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.47
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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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-hydroxy-3-methylphenyl)-1-phenylethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-(4-hydroxy-3-methylphenyl)-1-phenylethyl]benzene-1,3-diol (CID 139838653) is 4-[1-(4-hydroxy-3-methylphenyl)-1-phenylethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-(4-hydroxy-3-methylphenyl)-1-phenylethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-(4-hydroxy-3-methylphenyl)-1-phenylethyl]benzene-1,3-diol is Cc1cc(C(C)(c2ccccc2)c2ccc(O)cc2O)ccc1O.
What is the InChIKey of 4-[1-(4-hydroxy-3-methylphenyl)-1-phenylethyl]benzene-1,3-diol?
The InChIKey is OJXKFRHNLLQWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3/c1-14-12-16(8-11-19(14)23)21(2,15-6-4-3-5-7-15)18-10-9-17(22)13-20(18)24/h3-13,22-24H,1-2H3.
What are the key properties of 4-[1-(4-hydroxy-3-methylphenyl)-1-phenylethyl]benzene-1,3-diol?
4-[1-(4-hydroxy-3-methylphenyl)-1-phenylethyl]benzene-1,3-diol has a molecular weight of 320.39 g/mol, XLogP of 4.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-hydroxy-3-methylphenyl)-1-phenylethyl]benzene-1,3-diol is sourced from PubChem (CID 139838653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).