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

C20H16N2O3 — CID 5400990

IUPAC[(E)-[phenyl(pyridin-4-yl)methylidene]amino] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)O/N=C(\c1ccccc1)c1ccncc1
InChIInChI=1S/C20H16N2O3/c1-24-18-10-6-5-9-17(18)20(23)25-22-19(15-7-3-2-4-8-15)16-11-13-21-14-12-16/h2-14H,1H3/b22-19+
InChIKeyUEOZDJBAIVSYNO-ZBJSNUHESA-N
MW332.36 g/mol
LogP3.70
Rot. Bonds5

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

[(E)-[phenyl(pyridin-4-yl)methylidene]amino] 2-methoxybenzoate (PubChem CID 5400990) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is [(E)-[phenyl(pyridin-4-yl)methylidene]amino] 2-methoxybenzoate.

Molecular Properties

Compound Name[(E)-[phenyl(pyridin-4-yl)methylidene]amino] 2-methoxybenzoate
PubChem CID5400990
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name[(E)-[phenyl(pyridin-4-yl)methylidene]amino] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)O/N=C(\c1ccccc1)c1ccncc1
InChIInChI=1S/C20H16N2O3/c1-24-18-10-6-5-9-17(18)20(23)25-22-19(15-7-3-2-4-8-15)16-11-13-21-14-12-16/h2-14H,1H3/b22-19+
InChIKeyUEOZDJBAIVSYNO-ZBJSNUHESA-N
XLogP3.70
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-4-yl)methylidene]amino] 2-methoxybenzoate?
The IUPAC name of [(E)-[phenyl(pyridin-4-yl)methylidene]amino] 2-methoxybenzoate (CID 5400990) is [(E)-[phenyl(pyridin-4-yl)methylidene]amino] 2-methoxybenzoate.
What is the SMILES notation for [(E)-[phenyl(pyridin-4-yl)methylidene]amino] 2-methoxybenzoate?
The canonical SMILES for [(E)-[phenyl(pyridin-4-yl)methylidene]amino] 2-methoxybenzoate is COc1ccccc1C(=O)O/N=C(\c1ccccc1)c1ccncc1.
What is the InChIKey of [(E)-[phenyl(pyridin-4-yl)methylidene]amino] 2-methoxybenzoate?
The InChIKey is UEOZDJBAIVSYNO-ZBJSNUHESA-N. The full InChI is InChI=1S/C20H16N2O3/c1-24-18-10-6-5-9-17(18)20(23)25-22-19(15-7-3-2-4-8-15)16-11-13-21-14-12-16/h2-14H,1H3/b22-19+.
What are the key properties of [(E)-[phenyl(pyridin-4-yl)methylidene]amino] 2-methoxybenzoate?
[(E)-[phenyl(pyridin-4-yl)methylidene]amino] 2-methoxybenzoate has a molecular weight of 332.36 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[phenyl(pyridin-4-yl)methylidene]amino] 2-methoxybenzoate is sourced from PubChem (CID 5400990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).