2,4-dibenzoyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one

C27H24O5 — CID 4139170

IUPAC2,4-dibenzoyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one
SMILESCC1(O)CC(=O)C(C(=O)c2ccccc2)C(c2ccc(O)cc2)C1C(=O)c1ccccc1
InChIInChI=1S/C27H24O5/c1-27(32)16-21(29)23(25(30)18-8-4-2-5-9-18)22(17-12-14-20(28)15-13-17)24(27)26(31)19-10-6-3-7-11-19/h2-15,22-24,28,32H,16H2,1H3
InChIKeyUUAYAPKZAMEQOZ-UHFFFAOYSA-N
MW428.48 g/mol
LogP4.20
Rot. Bonds5

About 2,4-dibenzoyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one

2,4-dibenzoyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one (PubChem CID 4139170) has the molecular formula C27H24O5 and a molecular weight of 428.48 g/mol. Its IUPAC name is 2,4-dibenzoyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name2,4-dibenzoyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one
PubChem CID4139170
Molecular FormulaC27H24O5
Molecular Weight428.48 g/mol
Exact Mass428.16
IUPAC Name2,4-dibenzoyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one
SMILESCC1(O)CC(=O)C(C(=O)c2ccccc2)C(c2ccc(O)cc2)C1C(=O)c1ccccc1
InChIInChI=1S/C27H24O5/c1-27(32)16-21(29)23(25(30)18-8-4-2-5-9-18)22(17-12-14-20(28)15-13-17)24(27)26(31)19-10-6-3-7-11-19/h2-15,22-24,28,32H,16H2,1H3
InChIKeyUUAYAPKZAMEQOZ-UHFFFAOYSA-N
XLogP4.20
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibenzoyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one?
The IUPAC name of 2,4-dibenzoyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one (CID 4139170) is 2,4-dibenzoyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one.
What is the SMILES notation for 2,4-dibenzoyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one?
The canonical SMILES for 2,4-dibenzoyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one is CC1(O)CC(=O)C(C(=O)c2ccccc2)C(c2ccc(O)cc2)C1C(=O)c1ccccc1.
What is the InChIKey of 2,4-dibenzoyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one?
The InChIKey is UUAYAPKZAMEQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O5/c1-27(32)16-21(29)23(25(30)18-8-4-2-5-9-18)22(17-12-14-20(28)15-13-17)24(27)26(31)19-10-6-3-7-11-19/h2-15,22-24,28,32H,16H2,1H3.
What are the key properties of 2,4-dibenzoyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one?
2,4-dibenzoyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one has a molecular weight of 428.48 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibenzoyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one is sourced from PubChem (CID 4139170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).