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

C20H16N2O2 — CID 5395535

IUPAC[(E)-[phenyl(pyridin-2-yl)methylidene]amino] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O/N=C(\c1ccccc1)c1ccccn1
InChIInChI=1S/C20H16N2O2/c1-15-9-5-6-12-17(15)20(23)24-22-19(16-10-3-2-4-11-16)18-13-7-8-14-21-18/h2-14H,1H3/b22-19+
InChIKeyIQFGCAZATSKXLR-ZBJSNUHESA-N
MW316.36 g/mol
LogP4.00
Rot. Bonds4

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

[(E)-[phenyl(pyridin-2-yl)methylidene]amino] 2-methylbenzoate (PubChem CID 5395535) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is [(E)-[phenyl(pyridin-2-yl)methylidene]amino] 2-methylbenzoate.

Molecular Properties

Compound Name[(E)-[phenyl(pyridin-2-yl)methylidene]amino] 2-methylbenzoate
PubChem CID5395535
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Name[(E)-[phenyl(pyridin-2-yl)methylidene]amino] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O/N=C(\c1ccccc1)c1ccccn1
InChIInChI=1S/C20H16N2O2/c1-15-9-5-6-12-17(15)20(23)24-22-19(16-10-3-2-4-11-16)18-13-7-8-14-21-18/h2-14H,1H3/b22-19+
InChIKeyIQFGCAZATSKXLR-ZBJSNUHESA-N
XLogP4.00
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.00
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 [(E)-[phenyl(pyridin-2-yl)methylidene]amino] 2-methylbenzoate?
The IUPAC name of [(E)-[phenyl(pyridin-2-yl)methylidene]amino] 2-methylbenzoate (CID 5395535) is [(E)-[phenyl(pyridin-2-yl)methylidene]amino] 2-methylbenzoate.
What is the SMILES notation for [(E)-[phenyl(pyridin-2-yl)methylidene]amino] 2-methylbenzoate?
The canonical SMILES for [(E)-[phenyl(pyridin-2-yl)methylidene]amino] 2-methylbenzoate is Cc1ccccc1C(=O)O/N=C(\c1ccccc1)c1ccccn1.
What is the InChIKey of [(E)-[phenyl(pyridin-2-yl)methylidene]amino] 2-methylbenzoate?
The InChIKey is IQFGCAZATSKXLR-ZBJSNUHESA-N. The full InChI is InChI=1S/C20H16N2O2/c1-15-9-5-6-12-17(15)20(23)24-22-19(16-10-3-2-4-11-16)18-13-7-8-14-21-18/h2-14H,1H3/b22-19+.
What are the key properties of [(E)-[phenyl(pyridin-2-yl)methylidene]amino] 2-methylbenzoate?
[(E)-[phenyl(pyridin-2-yl)methylidene]amino] 2-methylbenzoate has a molecular weight of 316.36 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[phenyl(pyridin-2-yl)methylidene]amino] 2-methylbenzoate is sourced from PubChem (CID 5395535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).