4-chloro-3-oxo-N-phenyl-2-(pyridin-2-ylmethylidene)butanamide

C16H13ClN2O2 — CID 5071854

IUPAC4-chloro-3-oxo-N-phenyl-2-(pyridin-2-ylmethylidene)butanamide
SMILESO=C(CCl)C(=Cc1ccccn1)C(=O)Nc1ccccc1
InChIInChI=1S/C16H13ClN2O2/c17-11-15(20)14(10-13-8-4-5-9-18-13)16(21)19-12-6-2-1-3-7-12/h1-10H,11H2,(H,19,21)
InChIKeyXLYVWEDPGGIFPO-UHFFFAOYSA-N
MW300.75 g/mol
LogP2.91
Rot. Bonds5

About 4-chloro-3-oxo-N-phenyl-2-(pyridin-2-ylmethylidene)butanamide

4-chloro-3-oxo-N-phenyl-2-(pyridin-2-ylmethylidene)butanamide (PubChem CID 5071854) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 4-chloro-3-oxo-N-phenyl-2-(pyridin-2-ylmethylidene)butanamide.

Molecular Properties

Compound Name4-chloro-3-oxo-N-phenyl-2-(pyridin-2-ylmethylidene)butanamide
PubChem CID5071854
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name4-chloro-3-oxo-N-phenyl-2-(pyridin-2-ylmethylidene)butanamide
SMILESO=C(CCl)C(=Cc1ccccn1)C(=O)Nc1ccccc1
InChIInChI=1S/C16H13ClN2O2/c17-11-15(20)14(10-13-8-4-5-9-18-13)16(21)19-12-6-2-1-3-7-12/h1-10H,11H2,(H,19,21)
InChIKeyXLYVWEDPGGIFPO-UHFFFAOYSA-N
XLogP2.91
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze 4-chloro-3-oxo-N-phenyl-2-(pyridin-2-ylmethylidene)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-oxo-N-phenyl-2-(pyridin-2-ylmethylidene)butanamide?
The IUPAC name of 4-chloro-3-oxo-N-phenyl-2-(pyridin-2-ylmethylidene)butanamide (CID 5071854) is 4-chloro-3-oxo-N-phenyl-2-(pyridin-2-ylmethylidene)butanamide.
What is the SMILES notation for 4-chloro-3-oxo-N-phenyl-2-(pyridin-2-ylmethylidene)butanamide?
The canonical SMILES for 4-chloro-3-oxo-N-phenyl-2-(pyridin-2-ylmethylidene)butanamide is O=C(CCl)C(=Cc1ccccn1)C(=O)Nc1ccccc1.
What is the InChIKey of 4-chloro-3-oxo-N-phenyl-2-(pyridin-2-ylmethylidene)butanamide?
The InChIKey is XLYVWEDPGGIFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c17-11-15(20)14(10-13-8-4-5-9-18-13)16(21)19-12-6-2-1-3-7-12/h1-10H,11H2,(H,19,21).
What are the key properties of 4-chloro-3-oxo-N-phenyl-2-(pyridin-2-ylmethylidene)butanamide?
4-chloro-3-oxo-N-phenyl-2-(pyridin-2-ylmethylidene)butanamide has a molecular weight of 300.75 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-oxo-N-phenyl-2-(pyridin-2-ylmethylidene)butanamide is sourced from PubChem (CID 5071854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).