(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

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Related Compounds

(5R)-3-(3-chlorophenyl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 42628199
5-(3-methylphenyl)-3-(4-phenylphenyl)cyclohex-2-en-1-one
CID 11198540
(5S)-3-[(4-amino-1,2,5-oxadiazol-3-yl)amino]-5-(3-chlorophenyl)cyclohex-2-en-1-one
CID 30466061
6-bromo-2-(3-chlorophenyl)-2'-sulfanylidenespiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-4'-one
CID 143944279
3-(4-bromophenyl)-6-(3-chlorophenyl)-2-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503915
3-bromo-5-(2,4-dichlorophenyl)cyclohex-2-en-1-one
CID 13248551
4-bromo-N-[3-(3-chlorophenyl)cyclobutyl]-2-fluoroaniline
CID 43633138
3,5-bis(4-bromophenyl)-2-(3-chlorophenyl)-3,4-dihydropyrazole
CID 3703688
1-chloro-3-cyclobutylbenzene;methane
CID 178166077
(6R)-6-(3-chlorophenyl)-1,5,6,7-tetrahydroindazol-4-one
CID 41386742
3-(3-chlorophenyl)azetidine;hydrochloride
CID 72698856
5-(3-chlorophenyl)-2-(cyclopentyliminomethyl)-3-hydroxycyclohex-2-en-1-one
CID 135403551

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).