(5S)-3-(4-bromophenyl)-5-(3-chlorophenyl)cyclohex-2-en-1-one

C18H14BrClO — CID 46242278

IUPAC(5S)-3-(4-bromophenyl)-5-(3-chlorophenyl)cyclohex-2-en-1-one
SMILESO=C1C=C(c2ccc(Br)cc2)C[C@H](c2cccc(Cl)c2)C1
InChIInChI=1S/C18H14BrClO/c19-16-6-4-12(5-7-16)14-8-15(11-18(21)10-14)13-2-1-3-17(20)9-13/h1-7,9-10,15H,8,11H2/t15-/m0/s1
InChIKeySOKIALIZEPRRHK-HNNXBMFYSA-N
MW361.67 g/mol
LogP5.63
Rot. Bonds2

About (5S)-3-(4-bromophenyl)-5-(3-chlorophenyl)cyclohex-2-en-1-one

(5S)-3-(4-bromophenyl)-5-(3-chlorophenyl)cyclohex-2-en-1-one (PubChem CID 46242278) has the molecular formula C18H14BrClO and a molecular weight of 361.67 g/mol. Its IUPAC name is (5S)-3-(4-bromophenyl)-5-(3-chlorophenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-3-(4-bromophenyl)-5-(3-chlorophenyl)cyclohex-2-en-1-one
PubChem CID46242278
Molecular FormulaC18H14BrClO
Molecular Weight361.67 g/mol
Exact Mass359.99
IUPAC Name(5S)-3-(4-bromophenyl)-5-(3-chlorophenyl)cyclohex-2-en-1-one
SMILESO=C1C=C(c2ccc(Br)cc2)C[C@H](c2cccc(Cl)c2)C1
InChIInChI=1S/C18H14BrClO/c19-16-6-4-12(5-7-16)14-8-15(11-18(21)10-14)13-2-1-3-17(20)9-13/h1-7,9-10,15H,8,11H2/t15-/m0/s1
InChIKeySOKIALIZEPRRHK-HNNXBMFYSA-N
XLogP5.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.67
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (5S)-3-(4-bromophenyl)-5-(3-chlorophenyl)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 (5S)-3-(4-bromophenyl)-5-(3-chlorophenyl)cyclohex-2-en-1-one?
The IUPAC name of (5S)-3-(4-bromophenyl)-5-(3-chlorophenyl)cyclohex-2-en-1-one (CID 46242278) is (5S)-3-(4-bromophenyl)-5-(3-chlorophenyl)cyclohex-2-en-1-one.
What is the SMILES notation for (5S)-3-(4-bromophenyl)-5-(3-chlorophenyl)cyclohex-2-en-1-one?
The canonical SMILES for (5S)-3-(4-bromophenyl)-5-(3-chlorophenyl)cyclohex-2-en-1-one is O=C1C=C(c2ccc(Br)cc2)C[C@H](c2cccc(Cl)c2)C1.
What is the InChIKey of (5S)-3-(4-bromophenyl)-5-(3-chlorophenyl)cyclohex-2-en-1-one?
The InChIKey is SOKIALIZEPRRHK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H14BrClO/c19-16-6-4-12(5-7-16)14-8-15(11-18(21)10-14)13-2-1-3-17(20)9-13/h1-7,9-10,15H,8,11H2/t15-/m0/s1.
What are the key properties of (5S)-3-(4-bromophenyl)-5-(3-chlorophenyl)cyclohex-2-en-1-one?
(5S)-3-(4-bromophenyl)-5-(3-chlorophenyl)cyclohex-2-en-1-one has a molecular weight of 361.67 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(4-bromophenyl)-5-(3-chlorophenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 46242278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).