4-chloro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide

C17H11ClN2O3 — CID 25237133

IUPAC4-chloro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1coc2ccccc2c1=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H11ClN2O3/c18-13-7-5-11(6-8-13)17(22)20-19-9-12-10-23-15-4-2-1-3-14(15)16(12)21/h1-10H,(H,20,22)/b19-9+
InChIKeyJQBBHOFNHIBNIZ-DJKKODMXSA-N
MW326.74 g/mol
LogP3.21
Rot. Bonds3

About 4-chloro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide

4-chloro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide (PubChem CID 25237133) has the molecular formula C17H11ClN2O3 and a molecular weight of 326.74 g/mol. Its IUPAC name is 4-chloro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
PubChem CID25237133
Molecular FormulaC17H11ClN2O3
Molecular Weight326.74 g/mol
Exact Mass326.05
IUPAC Name4-chloro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1coc2ccccc2c1=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H11ClN2O3/c18-13-7-5-11(6-8-13)17(22)20-19-9-12-10-23-15-4-2-1-3-14(15)16(12)21/h1-10H,(H,20,22)/b19-9+
InChIKeyJQBBHOFNHIBNIZ-DJKKODMXSA-N
XLogP3.21
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-chloro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide 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-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide?
The IUPAC name of 4-chloro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide (CID 25237133) is 4-chloro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-chloro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide?
The canonical SMILES for 4-chloro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide is O=C(N/N=C/c1coc2ccccc2c1=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide?
The InChIKey is JQBBHOFNHIBNIZ-DJKKODMXSA-N. The full InChI is InChI=1S/C17H11ClN2O3/c18-13-7-5-11(6-8-13)17(22)20-19-9-12-10-23-15-4-2-1-3-14(15)16(12)21/h1-10H,(H,20,22)/b19-9+.
What are the key properties of 4-chloro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide?
4-chloro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide has a molecular weight of 326.74 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 25237133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).