3-[5-(4-chlorophenyl)-2-ethylphenyl]-4-hydroxy-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one

C23H23ClO2 — CID 58509735

IUPAC3-[5-(4-chlorophenyl)-2-ethylphenyl]-4-hydroxy-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
SMILESCCc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)C2CC(C1=O)C2(C)C
InChIInChI=1S/C23H23ClO2/c1-4-13-5-6-15(14-7-9-16(24)10-8-14)11-17(13)20-21(25)18-12-19(22(20)26)23(18,2)3/h5-11,18-19,25H,4,12H2,1-3H3
InChIKeyCIYOBEVHPRGEFX-UHFFFAOYSA-N
MW366.89 g/mol
LogP6.08
Rot. Bonds3

About 3-[5-(4-chlorophenyl)-2-ethylphenyl]-4-hydroxy-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one

3-[5-(4-chlorophenyl)-2-ethylphenyl]-4-hydroxy-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one (PubChem CID 58509735) has the molecular formula C23H23ClO2 and a molecular weight of 366.89 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-2-ethylphenyl]-4-hydroxy-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-2-ethylphenyl]-4-hydroxy-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
PubChem CID58509735
Molecular FormulaC23H23ClO2
Molecular Weight366.89 g/mol
Exact Mass366.14
IUPAC Name3-[5-(4-chlorophenyl)-2-ethylphenyl]-4-hydroxy-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
SMILESCCc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)C2CC(C1=O)C2(C)C
InChIInChI=1S/C23H23ClO2/c1-4-13-5-6-15(14-7-9-16(24)10-8-14)11-17(13)20-21(25)18-12-19(22(20)26)23(18,2)3/h5-11,18-19,25H,4,12H2,1-3H3
InChIKeyCIYOBEVHPRGEFX-UHFFFAOYSA-N
XLogP6.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.89
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[5-(4-chlorophenyl)-2-ethylphenyl]-4-hydroxy-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-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 3-[5-(4-chlorophenyl)-2-ethylphenyl]-4-hydroxy-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one?
The IUPAC name of 3-[5-(4-chlorophenyl)-2-ethylphenyl]-4-hydroxy-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one (CID 58509735) is 3-[5-(4-chlorophenyl)-2-ethylphenyl]-4-hydroxy-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-2-ethylphenyl]-4-hydroxy-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one?
The canonical SMILES for 3-[5-(4-chlorophenyl)-2-ethylphenyl]-4-hydroxy-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one is CCc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)C2CC(C1=O)C2(C)C.
What is the InChIKey of 3-[5-(4-chlorophenyl)-2-ethylphenyl]-4-hydroxy-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one?
The InChIKey is CIYOBEVHPRGEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClO2/c1-4-13-5-6-15(14-7-9-16(24)10-8-14)11-17(13)20-21(25)18-12-19(22(20)26)23(18,2)3/h5-11,18-19,25H,4,12H2,1-3H3.
What are the key properties of 3-[5-(4-chlorophenyl)-2-ethylphenyl]-4-hydroxy-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one?
3-[5-(4-chlorophenyl)-2-ethylphenyl]-4-hydroxy-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one has a molecular weight of 366.89 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-2-ethylphenyl]-4-hydroxy-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one is sourced from PubChem (CID 58509735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).