2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclohex-2-en-1-one

C24H25ClO3 — CID 58079302

IUPAC2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclohex-2-en-1-one
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)CC(CC2CCOC2)CC1=O
InChIInChI=1S/C24H25ClO3/c1-15-2-3-19(18-4-6-20(25)7-5-18)13-21(15)24-22(26)11-17(12-23(24)27)10-16-8-9-28-14-16/h2-7,13,16-17,26H,8-12,14H2,1H3
InChIKeyRPBCJPGMAKCKLA-UHFFFAOYSA-N
MW396.91 g/mol
LogP5.99
Rot. Bonds4

About 2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclohex-2-en-1-one

2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclohex-2-en-1-one (PubChem CID 58079302) has the molecular formula C24H25ClO3 and a molecular weight of 396.91 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclohex-2-en-1-one
PubChem CID58079302
Molecular FormulaC24H25ClO3
Molecular Weight396.91 g/mol
Exact Mass396.15
IUPAC Name2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclohex-2-en-1-one
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)CC(CC2CCOC2)CC1=O
InChIInChI=1S/C24H25ClO3/c1-15-2-3-19(18-4-6-20(25)7-5-18)13-21(15)24-22(26)11-17(12-23(24)27)10-16-8-9-28-14-16/h2-7,13,16-17,26H,8-12,14H2,1H3
InChIKeyRPBCJPGMAKCKLA-UHFFFAOYSA-N
XLogP5.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.91
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclohex-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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclohex-2-en-1-one?
The IUPAC name of 2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclohex-2-en-1-one (CID 58079302) is 2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclohex-2-en-1-one is Cc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)CC(CC2CCOC2)CC1=O.
What is the InChIKey of 2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclohex-2-en-1-one?
The InChIKey is RPBCJPGMAKCKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClO3/c1-15-2-3-19(18-4-6-20(25)7-5-18)13-21(15)24-22(26)11-17(12-23(24)27)10-16-8-9-28-14-16/h2-7,13,16-17,26H,8-12,14H2,1H3.
What are the key properties of 2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclohex-2-en-1-one?
2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclohex-2-en-1-one has a molecular weight of 396.91 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-2-methylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 58079302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).