[[(4-chlorophenyl)-pyridin-4-ylmethylidene]amino] benzoate

C19H13ClN2O2 — CID 770379

IUPAC[[(4-chlorophenyl)-pyridin-4-ylmethylidene]amino] benzoate
SMILESO=C(ON=C(c1ccncc1)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C19H13ClN2O2/c20-17-8-6-14(7-9-17)18(15-10-12-21-13-11-15)22-24-19(23)16-4-2-1-3-5-16/h1-13H
InChIKeyALNOSEOSXRUBOV-UHFFFAOYSA-N
MW336.78 g/mol
LogP4.34
Rot. Bonds4

About [[(4-chlorophenyl)-pyridin-4-ylmethylidene]amino] benzoate

[[(4-chlorophenyl)-pyridin-4-ylmethylidene]amino] benzoate (PubChem CID 770379) has the molecular formula C19H13ClN2O2 and a molecular weight of 336.78 g/mol. Its IUPAC name is [[(4-chlorophenyl)-pyridin-4-ylmethylidene]amino] benzoate.

Molecular Properties

Compound Name[[(4-chlorophenyl)-pyridin-4-ylmethylidene]amino] benzoate
PubChem CID770379
Molecular FormulaC19H13ClN2O2
Molecular Weight336.78 g/mol
Exact Mass336.07
IUPAC Name[[(4-chlorophenyl)-pyridin-4-ylmethylidene]amino] benzoate
SMILESO=C(ON=C(c1ccncc1)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C19H13ClN2O2/c20-17-8-6-14(7-9-17)18(15-10-12-21-13-11-15)22-24-19(23)16-4-2-1-3-5-16/h1-13H
InChIKeyALNOSEOSXRUBOV-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [[(4-chlorophenyl)-pyridin-4-ylmethylidene]amino] benzoate?
The IUPAC name of [[(4-chlorophenyl)-pyridin-4-ylmethylidene]amino] benzoate (CID 770379) is [[(4-chlorophenyl)-pyridin-4-ylmethylidene]amino] benzoate.
What is the SMILES notation for [[(4-chlorophenyl)-pyridin-4-ylmethylidene]amino] benzoate?
The canonical SMILES for [[(4-chlorophenyl)-pyridin-4-ylmethylidene]amino] benzoate is O=C(ON=C(c1ccncc1)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of [[(4-chlorophenyl)-pyridin-4-ylmethylidene]amino] benzoate?
The InChIKey is ALNOSEOSXRUBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O2/c20-17-8-6-14(7-9-17)18(15-10-12-21-13-11-15)22-24-19(23)16-4-2-1-3-5-16/h1-13H.
What are the key properties of [[(4-chlorophenyl)-pyridin-4-ylmethylidene]amino] benzoate?
[[(4-chlorophenyl)-pyridin-4-ylmethylidene]amino] benzoate 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 [[(4-chlorophenyl)-pyridin-4-ylmethylidene]amino] benzoate is sourced from PubChem (CID 770379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).