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

C34H36O3 — CID 132527741

IUPAC2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2-hydroxyphenyl)-2-(4-phenylphenyl)ethanone
SMILESCC(C)(C)c1cc(C(C(=O)c2ccccc2O)c2ccc(-c3ccccc3)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C34H36O3/c1-33(2,3)27-20-25(21-28(32(27)37)34(4,5)6)30(31(36)26-14-10-11-15-29(26)35)24-18-16-23(17-19-24)22-12-8-7-9-13-22/h7-21,30,35,37H,1-6H3
InChIKeyJZFHVYVJIKTCBC-UHFFFAOYSA-N
MW492.66 g/mol
LogP8.37
Rot. Bonds5

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

2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2-hydroxyphenyl)-2-(4-phenylphenyl)ethanone (PubChem CID 132527741) has the molecular formula C34H36O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2-hydroxyphenyl)-2-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2-hydroxyphenyl)-2-(4-phenylphenyl)ethanone
PubChem CID132527741
Molecular FormulaC34H36O3
Molecular Weight492.66 g/mol
Exact Mass492.27
IUPAC Name2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2-hydroxyphenyl)-2-(4-phenylphenyl)ethanone
SMILESCC(C)(C)c1cc(C(C(=O)c2ccccc2O)c2ccc(-c3ccccc3)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C34H36O3/c1-33(2,3)27-20-25(21-28(32(27)37)34(4,5)6)30(31(36)26-14-10-11-15-29(26)35)24-18-16-23(17-19-24)22-12-8-7-9-13-22/h7-21,30,35,37H,1-6H3
InChIKeyJZFHVYVJIKTCBC-UHFFFAOYSA-N
XLogP8.37
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 58.37
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-phenylphenyl)ethanone?
The IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2-hydroxyphenyl)-2-(4-phenylphenyl)ethanone (CID 132527741) is 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2-hydroxyphenyl)-2-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2-hydroxyphenyl)-2-(4-phenylphenyl)ethanone?
The canonical SMILES for 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2-hydroxyphenyl)-2-(4-phenylphenyl)ethanone is CC(C)(C)c1cc(C(C(=O)c2ccccc2O)c2ccc(-c3ccccc3)cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2-hydroxyphenyl)-2-(4-phenylphenyl)ethanone?
The InChIKey is JZFHVYVJIKTCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O3/c1-33(2,3)27-20-25(21-28(32(27)37)34(4,5)6)30(31(36)26-14-10-11-15-29(26)35)24-18-16-23(17-19-24)22-12-8-7-9-13-22/h7-21,30,35,37H,1-6H3.
What are the key properties of 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2-hydroxyphenyl)-2-(4-phenylphenyl)ethanone?
2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2-hydroxyphenyl)-2-(4-phenylphenyl)ethanone has a molecular weight of 492.66 g/mol, XLogP of 8.37, 5 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-phenylphenyl)ethanone is sourced from PubChem (CID 132527741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).