2-chloro-N-[3-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]benzamide

C24H20ClNO2 — CID 7947513

IUPAC2-chloro-N-[3-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]benzamide
SMILESCc1ccc(C(=O)/C=C/c2cccc(NC(=O)c3ccccc3Cl)c2)cc1C
InChIInChI=1S/C24H20ClNO2/c1-16-10-12-19(14-17(16)2)23(27)13-11-18-6-5-7-20(15-18)26-24(28)21-8-3-4-9-22(21)25/h3-15H,1-2H3,(H,26,28)/b13-11+
InChIKeyYVCKZSPSZJPJDI-ACCUITESSA-N
MW389.88 g/mol
LogP6.11
Rot. Bonds5

About 2-chloro-N-[3-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]benzamide

2-chloro-N-[3-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]benzamide (PubChem CID 7947513) has the molecular formula C24H20ClNO2 and a molecular weight of 389.88 g/mol. Its IUPAC name is 2-chloro-N-[3-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]benzamide
PubChem CID7947513
Molecular FormulaC24H20ClNO2
Molecular Weight389.88 g/mol
Exact Mass389.12
IUPAC Name2-chloro-N-[3-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]benzamide
SMILESCc1ccc(C(=O)/C=C/c2cccc(NC(=O)c3ccccc3Cl)c2)cc1C
InChIInChI=1S/C24H20ClNO2/c1-16-10-12-19(14-17(16)2)23(27)13-11-18-6-5-7-20(15-18)26-24(28)21-8-3-4-9-22(21)25/h3-15H,1-2H3,(H,26,28)/b13-11+
InChIKeyYVCKZSPSZJPJDI-ACCUITESSA-N
XLogP6.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.88
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 792012
1-(3-chloro-4-methylphenyl)-3-phenylprop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]benzamide (CID 7947513) is 2-chloro-N-[3-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]benzamide is Cc1ccc(C(=O)/C=C/c2cccc(NC(=O)c3ccccc3Cl)c2)cc1C.
What is the InChIKey of 2-chloro-N-[3-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]benzamide?
The InChIKey is YVCKZSPSZJPJDI-ACCUITESSA-N. The full InChI is InChI=1S/C24H20ClNO2/c1-16-10-12-19(14-17(16)2)23(27)13-11-18-6-5-7-20(15-18)26-24(28)21-8-3-4-9-22(21)25/h3-15H,1-2H3,(H,26,28)/b13-11+.
What are the key properties of 2-chloro-N-[3-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]benzamide?
2-chloro-N-[3-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]benzamide has a molecular weight of 389.88 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]phenyl]benzamide is sourced from PubChem (CID 7947513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).