[(E)-[phenyl(pyridin-4-yl)methylidene]amino] 2-chlorobenzoate

C19H13ClN2O2 — CID 6307501

IUPAC[(E)-[phenyl(pyridin-4-yl)methylidene]amino] 2-chlorobenzoate
SMILESO=C(O/N=C(\c1ccccc1)c1ccncc1)c1ccccc1Cl
InChIInChI=1S/C19H13ClN2O2/c20-17-9-5-4-8-16(17)19(23)24-22-18(14-6-2-1-3-7-14)15-10-12-21-13-11-15/h1-13H/b22-18+
InChIKeyUQAKAWNXRNJZLI-RELWKKBWSA-N
MW336.78 g/mol
LogP4.34
Rot. Bonds4

About [(E)-[phenyl(pyridin-4-yl)methylidene]amino] 2-chlorobenzoate

[(E)-[phenyl(pyridin-4-yl)methylidene]amino] 2-chlorobenzoate (PubChem CID 6307501) has the molecular formula C19H13ClN2O2 and a molecular weight of 336.78 g/mol. Its IUPAC name is [(E)-[phenyl(pyridin-4-yl)methylidene]amino] 2-chlorobenzoate.

Molecular Properties

Compound Name[(E)-[phenyl(pyridin-4-yl)methylidene]amino] 2-chlorobenzoate
PubChem CID6307501
Molecular FormulaC19H13ClN2O2
Molecular Weight336.78 g/mol
Exact Mass336.07
IUPAC Name[(E)-[phenyl(pyridin-4-yl)methylidene]amino] 2-chlorobenzoate
SMILESO=C(O/N=C(\c1ccccc1)c1ccncc1)c1ccccc1Cl
InChIInChI=1S/C19H13ClN2O2/c20-17-9-5-4-8-16(17)19(23)24-22-18(14-6-2-1-3-7-14)15-10-12-21-13-11-15/h1-13H/b22-18+
InChIKeyUQAKAWNXRNJZLI-RELWKKBWSA-N
XLogP4.34
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[phenyl(pyridin-4-yl)methylidene]amino] 2-chlorobenzoate 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 [(E)-[phenyl(pyridin-4-yl)methylidene]amino] 2-chlorobenzoate?
The IUPAC name of [(E)-[phenyl(pyridin-4-yl)methylidene]amino] 2-chlorobenzoate (CID 6307501) is [(E)-[phenyl(pyridin-4-yl)methylidene]amino] 2-chlorobenzoate.
What is the SMILES notation for [(E)-[phenyl(pyridin-4-yl)methylidene]amino] 2-chlorobenzoate?
The canonical SMILES for [(E)-[phenyl(pyridin-4-yl)methylidene]amino] 2-chlorobenzoate is O=C(O/N=C(\c1ccccc1)c1ccncc1)c1ccccc1Cl.
What is the InChIKey of [(E)-[phenyl(pyridin-4-yl)methylidene]amino] 2-chlorobenzoate?
The InChIKey is UQAKAWNXRNJZLI-RELWKKBWSA-N. The full InChI is InChI=1S/C19H13ClN2O2/c20-17-9-5-4-8-16(17)19(23)24-22-18(14-6-2-1-3-7-14)15-10-12-21-13-11-15/h1-13H/b22-18+.
What are the key properties of [(E)-[phenyl(pyridin-4-yl)methylidene]amino] 2-chlorobenzoate?
[(E)-[phenyl(pyridin-4-yl)methylidene]amino] 2-chlorobenzoate has a molecular weight of 336.78 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[phenyl(pyridin-4-yl)methylidene]amino] 2-chlorobenzoate is sourced from PubChem (CID 6307501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).