4-chloro-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-N-phenylbutanamide

C17H12Cl3NO2 — CID 4076750

IUPAC4-chloro-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-N-phenylbutanamide
SMILESO=C(CCl)C(=Cc1ccc(Cl)c(Cl)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C17H12Cl3NO2/c18-10-16(22)13(8-11-6-7-14(19)15(20)9-11)17(23)21-12-4-2-1-3-5-12/h1-9H,10H2,(H,21,23)
InChIKeySGFPJHRFHDTLRS-UHFFFAOYSA-N
MW368.65 g/mol
LogP4.82
Rot. Bonds5

About 4-chloro-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-N-phenylbutanamide

4-chloro-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-N-phenylbutanamide (PubChem CID 4076750) has the molecular formula C17H12Cl3NO2 and a molecular weight of 368.65 g/mol. Its IUPAC name is 4-chloro-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-N-phenylbutanamide.

Molecular Properties

Compound Name4-chloro-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-N-phenylbutanamide
PubChem CID4076750
Molecular FormulaC17H12Cl3NO2
Molecular Weight368.65 g/mol
Exact Mass366.99
IUPAC Name4-chloro-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-N-phenylbutanamide
SMILESO=C(CCl)C(=Cc1ccc(Cl)c(Cl)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C17H12Cl3NO2/c18-10-16(22)13(8-11-6-7-14(19)15(20)9-11)17(23)21-12-4-2-1-3-5-12/h1-9H,10H2,(H,21,23)
InChIKeySGFPJHRFHDTLRS-UHFFFAOYSA-N
XLogP4.82
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.65
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2Z)-4-chloro-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-N-phenylbutanamide
CID 18530945
4-chloro-3-oxo-N-phenyl-2-(pyridin-2-ylmethylidene)butanamide
CID 5071854
2-[(3,4-dichlorophenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide
CID 86586027
(E)-2-benzoyl-N,3-diphenylprop-2-enamide
CID 9448914
(Z)-2-cyano-3-(3,4-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183864
2-[[(E)-3-(3,4-dichlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 23292237
3-phenyl-2-(pyridin-4-ylcarbamoyl)prop-2-enoic acid
CID 54180084
2-[(2-chloro-3-pyridinyl)methylidene]-N,N'-diphenylpropanediamide
CID 87048269
2-amino-3-(3,4-dichlorophenyl)prop-2-enoic acid
CID 130167282
2-[(5-chlorothiophen-2-yl)methylidene]-N,N'-diphenylpropanediamide
CID 51111967
3-(3,4-dichlorophenyl)-N-[3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4675079
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-N-(3,4-dichlorophenyl)oxamide
CID 94832791

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-N-phenylbutanamide?
The IUPAC name of 4-chloro-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-N-phenylbutanamide (CID 4076750) is 4-chloro-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-N-phenylbutanamide.
What is the SMILES notation for 4-chloro-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-N-phenylbutanamide?
The canonical SMILES for 4-chloro-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-N-phenylbutanamide is O=C(CCl)C(=Cc1ccc(Cl)c(Cl)c1)C(=O)Nc1ccccc1.
What is the InChIKey of 4-chloro-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-N-phenylbutanamide?
The InChIKey is SGFPJHRFHDTLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3NO2/c18-10-16(22)13(8-11-6-7-14(19)15(20)9-11)17(23)21-12-4-2-1-3-5-12/h1-9H,10H2,(H,21,23).
What are the key properties of 4-chloro-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-N-phenylbutanamide?
4-chloro-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-N-phenylbutanamide has a molecular weight of 368.65 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-N-phenylbutanamide is sourced from PubChem (CID 4076750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).