3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]non-3-en-2-one

C23H22ClFO2 — CID 58509670

IUPAC3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]non-3-en-2-one
SMILESCCc1ccc(-c2ccc(Cl)cc2F)cc1C1=C(O)C2CCC(CC2)C1=O
InChIInChI=1S/C23H22ClFO2/c1-2-13-3-8-16(18-10-9-17(24)12-20(18)25)11-19(13)21-22(26)14-4-5-15(7-6-14)23(21)27/h3,8-12,14-15,26H,2,4-7H2,1H3
InChIKeyPUEGVHVNPIMASX-UHFFFAOYSA-N
MW384.88 g/mol
LogP6.37
Rot. Bonds3

About 3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]non-3-en-2-one

3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]non-3-en-2-one (PubChem CID 58509670) has the molecular formula C23H22ClFO2 and a molecular weight of 384.88 g/mol. Its IUPAC name is 3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]non-3-en-2-one.

Molecular Properties

Compound Name3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]non-3-en-2-one
PubChem CID58509670
Molecular FormulaC23H22ClFO2
Molecular Weight384.88 g/mol
Exact Mass384.13
IUPAC Name3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]non-3-en-2-one
SMILESCCc1ccc(-c2ccc(Cl)cc2F)cc1C1=C(O)C2CCC(CC2)C1=O
InChIInChI=1S/C23H22ClFO2/c1-2-13-3-8-16(18-10-9-17(24)12-20(18)25)11-19(13)21-22(26)14-4-5-15(7-6-14)23(21)27/h3,8-12,14-15,26H,2,4-7H2,1H3
InChIKeyPUEGVHVNPIMASX-UHFFFAOYSA-N
XLogP6.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.88
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]non-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-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]non-3-en-2-one?
The IUPAC name of 3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]non-3-en-2-one (CID 58509670) is 3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]non-3-en-2-one.
What is the SMILES notation for 3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]non-3-en-2-one?
The canonical SMILES for 3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]non-3-en-2-one is CCc1ccc(-c2ccc(Cl)cc2F)cc1C1=C(O)C2CCC(CC2)C1=O.
What is the InChIKey of 3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]non-3-en-2-one?
The InChIKey is PUEGVHVNPIMASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFO2/c1-2-13-3-8-16(18-10-9-17(24)12-20(18)25)11-19(13)21-22(26)14-4-5-15(7-6-14)23(21)27/h3,8-12,14-15,26H,2,4-7H2,1H3.
What are the key properties of 3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]non-3-en-2-one?
3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]non-3-en-2-one has a molecular weight of 384.88 g/mol, XLogP of 6.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]non-3-en-2-one is sourced from PubChem (CID 58509670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).