2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)buta-1,3-dien-1-one

C16H9Cl3O — CID 141173977

IUPAC2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)buta-1,3-dien-1-one
SMILESC=C(C(=C=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H9Cl3O/c1-10(14-7-6-13(18)8-16(14)19)15(9-20)11-2-4-12(17)5-3-11/h2-8H,1H2
InChIKeyLSCMGGQXXWCBET-UHFFFAOYSA-N
MW323.61 g/mol
LogP5.58
Rot. Bonds3

About 2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)buta-1,3-dien-1-one

2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)buta-1,3-dien-1-one (PubChem CID 141173977) has the molecular formula C16H9Cl3O and a molecular weight of 323.61 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)buta-1,3-dien-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)buta-1,3-dien-1-one
PubChem CID141173977
Molecular FormulaC16H9Cl3O
Molecular Weight323.61 g/mol
Exact Mass321.97
IUPAC Name2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)buta-1,3-dien-1-one
SMILESC=C(C(=C=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H9Cl3O/c1-10(14-7-6-13(18)8-16(14)19)15(9-20)11-2-4-12(17)5-3-11/h2-8H,1H2
InChIKeyLSCMGGQXXWCBET-UHFFFAOYSA-N
XLogP5.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.61
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)buta-1,3-dien-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

Related Compounds

(E)-3-chloro-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enal
CID 87444708
(2,4-dichlorophenyl)-(4-phosphorosophenyl)methanone
CID 141016056
(2,4-dichlorophenyl)-(4-hydroxyphenyl)methanone
CID 13453357
1-(2,4-dichlorophenyl)(214C)ethanone
CID 10750217
prop-1-en-2-yl 2,4-dichlorobenzoate
CID 89323884
(2,4-dichlorophenyl)-(3,4-difluorophenyl)methanone
CID 43338229
2,4-dichloro-N-methylidenebenzamide
CID 70837657
2-(2,4-dichlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 3007422
(2,4-dichlorophenyl)-(2,5-dichlorophenyl)methanone
CID 43344575
sodium (2,4-dichlorobenzoyl)azanide
CID 143659946
2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 67019924
2-(2,4-dichlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)prop-2-en-1-one
CID 70352607

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)buta-1,3-dien-1-one?
The IUPAC name of 2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)buta-1,3-dien-1-one (CID 141173977) is 2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)buta-1,3-dien-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)buta-1,3-dien-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)buta-1,3-dien-1-one is C=C(C(=C=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)buta-1,3-dien-1-one?
The InChIKey is LSCMGGQXXWCBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl3O/c1-10(14-7-6-13(18)8-16(14)19)15(9-20)11-2-4-12(17)5-3-11/h2-8H,1H2.
What are the key properties of 2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)buta-1,3-dien-1-one?
2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)buta-1,3-dien-1-one has a molecular weight of 323.61 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)buta-1,3-dien-1-one is sourced from PubChem (CID 141173977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).