2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2-hydroxyphenyl)-2-(4-methylphenyl)ethanone

C29H34O3 — CID 132527733

IUPAC2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2-hydroxyphenyl)-2-(4-methylphenyl)ethanone
SMILESCc1ccc(C(C(=O)c2ccccc2O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C29H34O3/c1-18-12-14-19(15-13-18)25(26(31)21-10-8-9-11-24(21)30)20-16-22(28(2,3)4)27(32)23(17-20)29(5,6)7/h8-17,25,30,32H,1-7H3
InChIKeyQTMBPPHARWRPRW-UHFFFAOYSA-N
MW430.59 g/mol
LogP7.02
Rot. Bonds4

About 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2-hydroxyphenyl)-2-(4-methylphenyl)ethanone

2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2-hydroxyphenyl)-2-(4-methylphenyl)ethanone (PubChem CID 132527733) has the molecular formula C29H34O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2-hydroxyphenyl)-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2-hydroxyphenyl)-2-(4-methylphenyl)ethanone
PubChem CID132527733
Molecular FormulaC29H34O3
Molecular Weight430.59 g/mol
Exact Mass430.25
IUPAC Name2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2-hydroxyphenyl)-2-(4-methylphenyl)ethanone
SMILESCc1ccc(C(C(=O)c2ccccc2O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C29H34O3/c1-18-12-14-19(15-13-18)25(26(31)21-10-8-9-11-24(21)30)20-16-22(28(2,3)4)27(32)23(17-20)29(5,6)7/h8-17,25,30,32H,1-7H3
InChIKeyQTMBPPHARWRPRW-UHFFFAOYSA-N
XLogP7.02
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2-hydroxyphenyl)-2-(4-methylphenyl)ethanone?
The IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2-hydroxyphenyl)-2-(4-methylphenyl)ethanone (CID 132527733) is 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2-hydroxyphenyl)-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2-hydroxyphenyl)-2-(4-methylphenyl)ethanone?
The canonical SMILES for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2-hydroxyphenyl)-2-(4-methylphenyl)ethanone is Cc1ccc(C(C(=O)c2ccccc2O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1.
What is the InChIKey of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2-hydroxyphenyl)-2-(4-methylphenyl)ethanone?
The InChIKey is QTMBPPHARWRPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O3/c1-18-12-14-19(15-13-18)25(26(31)21-10-8-9-11-24(21)30)20-16-22(28(2,3)4)27(32)23(17-20)29(5,6)7/h8-17,25,30,32H,1-7H3.
What are the key properties of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2-hydroxyphenyl)-2-(4-methylphenyl)ethanone?
2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2-hydroxyphenyl)-2-(4-methylphenyl)ethanone has a molecular weight of 430.59 g/mol, XLogP of 7.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2-hydroxyphenyl)-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 132527733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).