3-hydroxy-2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5,5-dimethylcyclohex-2-en-1-one

C24H26O4 — CID 54771427

IUPAC3-hydroxy-2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccc(C(CC(=O)c2ccccc2)C2=C(O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C24H26O4/c1-24(2)14-21(26)23(22(27)15-24)19(16-9-11-18(28-3)12-10-16)13-20(25)17-7-5-4-6-8-17/h4-12,19,26H,13-15H2,1-3H3
InChIKeyWAUFYZNNIVKPMH-UHFFFAOYSA-N
MW378.47 g/mol
LogP5.25
Rot. Bonds6

About 3-hydroxy-2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5,5-dimethylcyclohex-2-en-1-one

3-hydroxy-2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 54771427) has the molecular formula C24H26O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-hydroxy-2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID54771427
Molecular FormulaC24H26O4
Molecular Weight378.47 g/mol
Exact Mass378.18
IUPAC Name3-hydroxy-2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccc(C(CC(=O)c2ccccc2)C2=C(O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C24H26O4/c1-24(2)14-21(26)23(22(27)15-24)19(16-9-11-18(28-3)12-10-16)13-20(25)17-7-5-4-6-8-17/h4-12,19,26H,13-15H2,1-3H3
InChIKeyWAUFYZNNIVKPMH-UHFFFAOYSA-N
XLogP5.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-hydroxy-2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5,5-dimethylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-methoxyphenyl)-3-[5-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-1H-pyrrol-2-yl]-1-phenylpropan-1-one
CID 102404117
2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]benzoic acid
CID 11078900
3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 163288557
3-(hydroxyamino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 15639389
(3R)-3-(4-methoxyphenyl)-1-phenylpentane-1,4-dione
CID 23661145
4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 71421950
diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 3135155
[4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-2-ethoxyphenyl] 3-methoxybenzoate
CID 5322411
3-(hydroxymethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 66695276
2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]-2-hydroperoxy-5,5-dimethylcyclohexane-1,3-dione
CID 54771878
(3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 6962251

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5,5-dimethylcyclohex-2-en-1-one (CID 54771427) is 3-hydroxy-2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5,5-dimethylcyclohex-2-en-1-one is COc1ccc(C(CC(=O)c2ccccc2)C2=C(O)CC(C)(C)CC2=O)cc1.
What is the InChIKey of 3-hydroxy-2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is WAUFYZNNIVKPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O4/c1-24(2)14-21(26)23(22(27)15-24)19(16-9-11-18(28-3)12-10-16)13-20(25)17-7-5-4-6-8-17/h4-12,19,26H,13-15H2,1-3H3.
What are the key properties of 3-hydroxy-2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5,5-dimethylcyclohex-2-en-1-one?
3-hydroxy-2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 378.47 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 54771427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).