1-(2-bromophenyl)-3-(4-chlorophenyl)-6-methylhept-5-en-1-one

C20H20BrClO — CID 134948222

IUPAC1-(2-bromophenyl)-3-(4-chlorophenyl)-6-methylhept-5-en-1-one
SMILESCC(C)=CCC(CC(=O)c1ccccc1Br)c1ccc(Cl)cc1
InChIInChI=1S/C20H20BrClO/c1-14(2)7-8-16(15-9-11-17(22)12-10-15)13-20(23)18-5-3-4-6-19(18)21/h3-7,9-12,16H,8,13H2,1-2H3
InChIKeyNCHHDOCCVMYDDG-UHFFFAOYSA-N
MW391.74 g/mol
LogP6.82
Rot. Bonds6

About 1-(2-bromophenyl)-3-(4-chlorophenyl)-6-methylhept-5-en-1-one

1-(2-bromophenyl)-3-(4-chlorophenyl)-6-methylhept-5-en-1-one (PubChem CID 134948222) has the molecular formula C20H20BrClO and a molecular weight of 391.74 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-(4-chlorophenyl)-6-methylhept-5-en-1-one.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-(4-chlorophenyl)-6-methylhept-5-en-1-one
PubChem CID134948222
Molecular FormulaC20H20BrClO
Molecular Weight391.74 g/mol
Exact Mass390.04
IUPAC Name1-(2-bromophenyl)-3-(4-chlorophenyl)-6-methylhept-5-en-1-one
SMILESCC(C)=CCC(CC(=O)c1ccccc1Br)c1ccc(Cl)cc1
InChIInChI=1S/C20H20BrClO/c1-14(2)7-8-16(15-9-11-17(22)12-10-15)13-20(23)18-5-3-4-6-19(18)21/h3-7,9-12,16H,8,13H2,1-2H3
InChIKeyNCHHDOCCVMYDDG-UHFFFAOYSA-N
XLogP6.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.74
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(2-bromophenyl)-4-nitro-3-phenylbutan-1-one
CID 146163753
3-(4-chlorophenyl)-1-phenylpentan-1-one
CID 11391641
3-amino-1-(2-bromophenyl)pentan-1-one
CID 81462482
4-amino-1-(2-bromophenyl)-3-methylbutan-1-one
CID 116916169
(3S)-1-(4-chlorophenyl)-3-phenylhexane-1,5-dione
CID 46242276
2-bromo-N-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]benzamide
CID 112503708
4-bromo-4-(4-chlorophenyl)butan-2-one
CID 69177509
1-(2-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone
CID 115569352
2-bromo-1-(2-bromophenyl)ethanone
CID 2737522
1-(2-bromophenyl)-3,3-dimethylbutan-1-one
CID 71135058
2-(4-chlorophenyl)-1,4-bis(2-methylphenyl)butane-1,4-dione
CID 167435263
1,3-bis(4-chlorophenyl)-5-(4-methylphenyl)pentane-1,5-dione
CID 66572947

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-(4-chlorophenyl)-6-methylhept-5-en-1-one?
The IUPAC name of 1-(2-bromophenyl)-3-(4-chlorophenyl)-6-methylhept-5-en-1-one (CID 134948222) is 1-(2-bromophenyl)-3-(4-chlorophenyl)-6-methylhept-5-en-1-one.
What is the SMILES notation for 1-(2-bromophenyl)-3-(4-chlorophenyl)-6-methylhept-5-en-1-one?
The canonical SMILES for 1-(2-bromophenyl)-3-(4-chlorophenyl)-6-methylhept-5-en-1-one is CC(C)=CCC(CC(=O)c1ccccc1Br)c1ccc(Cl)cc1.
What is the InChIKey of 1-(2-bromophenyl)-3-(4-chlorophenyl)-6-methylhept-5-en-1-one?
The InChIKey is NCHHDOCCVMYDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClO/c1-14(2)7-8-16(15-9-11-17(22)12-10-15)13-20(23)18-5-3-4-6-19(18)21/h3-7,9-12,16H,8,13H2,1-2H3.
What are the key properties of 1-(2-bromophenyl)-3-(4-chlorophenyl)-6-methylhept-5-en-1-one?
1-(2-bromophenyl)-3-(4-chlorophenyl)-6-methylhept-5-en-1-one has a molecular weight of 391.74 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-(4-chlorophenyl)-6-methylhept-5-en-1-one is sourced from PubChem (CID 134948222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).