2,4-bis[1-(4-bromophenyl)cyclopropyl]-1,5-dichloropenta-1,4-dien-3-one

C23H18Br2Cl2O — CID 174587521

IUPAC2,4-bis[1-(4-bromophenyl)cyclopropyl]-1,5-dichloropenta-1,4-dien-3-one
SMILESO=C(C(=CCl)C1(c2ccc(Br)cc2)CC1)C(=CCl)C1(c2ccc(Br)cc2)CC1
InChIInChI=1S/C23H18Br2Cl2O/c24-17-5-1-15(2-6-17)22(9-10-22)19(13-26)21(28)20(14-27)23(11-12-23)16-3-7-18(25)8-4-16/h1-8,13-14H,9-12H2
InChIKeyQMFKGPGLXYUQSD-UHFFFAOYSA-N
MW541.11 g/mol
LogP7.79
Rot. Bonds6

About 2,4-bis[1-(4-bromophenyl)cyclopropyl]-1,5-dichloropenta-1,4-dien-3-one

2,4-bis[1-(4-bromophenyl)cyclopropyl]-1,5-dichloropenta-1,4-dien-3-one (PubChem CID 174587521) has the molecular formula C23H18Br2Cl2O and a molecular weight of 541.11 g/mol. Its IUPAC name is 2,4-bis[1-(4-bromophenyl)cyclopropyl]-1,5-dichloropenta-1,4-dien-3-one.

Molecular Properties

Compound Name2,4-bis[1-(4-bromophenyl)cyclopropyl]-1,5-dichloropenta-1,4-dien-3-one
PubChem CID174587521
Molecular FormulaC23H18Br2Cl2O
Molecular Weight541.11 g/mol
Exact Mass537.91
IUPAC Name2,4-bis[1-(4-bromophenyl)cyclopropyl]-1,5-dichloropenta-1,4-dien-3-one
SMILESO=C(C(=CCl)C1(c2ccc(Br)cc2)CC1)C(=CCl)C1(c2ccc(Br)cc2)CC1
InChIInChI=1S/C23H18Br2Cl2O/c24-17-5-1-15(2-6-17)22(9-10-22)19(13-26)21(28)20(14-27)23(11-12-23)16-3-7-18(25)8-4-16/h1-8,13-14H,9-12H2
InChIKeyQMFKGPGLXYUQSD-UHFFFAOYSA-N
XLogP7.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.11
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)cyclopropane-1-carbonyl chloride
CID 86811283
[1-(4-bromophenyl)cyclopropyl]-piperidin-1-ylmethanone
CID 60715919
5-(4-bromophenyl)spiro[2.3]hexane-5-carboxylic acid
CID 65008275
1-(4-bromophenyl)cyclohexane-1-carboxamide
CID 47319711
2-[[1-(4-bromophenyl)cyclopropanecarbonyl]-methylamino]propanoic acid
CID 62626913
1-[4-[1-(4-bromophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 31782032
2-[4-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696592
N-(4-bromophenyl)-1-(4-methylphenyl)cyclopropane-1-carboxamide
CID 113198290
1-(4-bromophenyl)-N-(4-methylphenyl)cyclopropane-1-carboxamide
CID 31778353
1-(4-bromophenyl)-N-prop-2-ynylcyclopropane-1-carboxamide
CID 36526398
1-(4-bromophenyl)-N-(2,3-dichlorophenyl)cyclopropane-1-carboxamide
CID 52555511
N'-[1-(4-bromophenyl)cyclopropanecarbonyl]-2-chlorobenzohydrazide
CID 134023828

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[1-(4-bromophenyl)cyclopropyl]-1,5-dichloropenta-1,4-dien-3-one?
The IUPAC name of 2,4-bis[1-(4-bromophenyl)cyclopropyl]-1,5-dichloropenta-1,4-dien-3-one (CID 174587521) is 2,4-bis[1-(4-bromophenyl)cyclopropyl]-1,5-dichloropenta-1,4-dien-3-one.
What is the SMILES notation for 2,4-bis[1-(4-bromophenyl)cyclopropyl]-1,5-dichloropenta-1,4-dien-3-one?
The canonical SMILES for 2,4-bis[1-(4-bromophenyl)cyclopropyl]-1,5-dichloropenta-1,4-dien-3-one is O=C(C(=CCl)C1(c2ccc(Br)cc2)CC1)C(=CCl)C1(c2ccc(Br)cc2)CC1.
What is the InChIKey of 2,4-bis[1-(4-bromophenyl)cyclopropyl]-1,5-dichloropenta-1,4-dien-3-one?
The InChIKey is QMFKGPGLXYUQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Br2Cl2O/c24-17-5-1-15(2-6-17)22(9-10-22)19(13-26)21(28)20(14-27)23(11-12-23)16-3-7-18(25)8-4-16/h1-8,13-14H,9-12H2.
What are the key properties of 2,4-bis[1-(4-bromophenyl)cyclopropyl]-1,5-dichloropenta-1,4-dien-3-one?
2,4-bis[1-(4-bromophenyl)cyclopropyl]-1,5-dichloropenta-1,4-dien-3-one has a molecular weight of 541.11 g/mol, XLogP of 7.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[1-(4-bromophenyl)cyclopropyl]-1,5-dichloropenta-1,4-dien-3-one is sourced from PubChem (CID 174587521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).