[(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 3-methylbenzoate

C20H16N2O2 — CID 5337792

IUPAC[(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 3-methylbenzoate
SMILESCc1cccc(C(=O)O/N=C(/c2ccccc2)c2ccncc2)c1
InChIInChI=1S/C20H16N2O2/c1-15-6-5-9-18(14-15)20(23)24-22-19(16-7-3-2-4-8-16)17-10-12-21-13-11-17/h2-14H,1H3/b22-19-
InChIKeyDVXJGPGUEQIUTM-QOCHGBHMSA-N
MW316.36 g/mol
LogP4.00
Rot. Bonds4

About [(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 3-methylbenzoate

[(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 3-methylbenzoate (PubChem CID 5337792) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is [(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 3-methylbenzoate.

Molecular Properties

Compound Name[(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 3-methylbenzoate
PubChem CID5337792
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Name[(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 3-methylbenzoate
SMILESCc1cccc(C(=O)O/N=C(/c2ccccc2)c2ccncc2)c1
InChIInChI=1S/C20H16N2O2/c1-15-6-5-9-18(14-15)20(23)24-22-19(16-7-3-2-4-8-16)17-10-12-21-13-11-17/h2-14H,1H3/b22-19-
InChIKeyDVXJGPGUEQIUTM-QOCHGBHMSA-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 [(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 3-methylbenzoate?
The IUPAC name of [(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 3-methylbenzoate (CID 5337792) is [(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 3-methylbenzoate.
What is the SMILES notation for [(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 3-methylbenzoate?
The canonical SMILES for [(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 3-methylbenzoate is Cc1cccc(C(=O)O/N=C(/c2ccccc2)c2ccncc2)c1.
What is the InChIKey of [(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 3-methylbenzoate?
The InChIKey is DVXJGPGUEQIUTM-QOCHGBHMSA-N. The full InChI is InChI=1S/C20H16N2O2/c1-15-6-5-9-18(14-15)20(23)24-22-19(16-7-3-2-4-8-16)17-10-12-21-13-11-17/h2-14H,1H3/b22-19-.
What are the key properties of [(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 3-methylbenzoate?
[(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 3-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 [(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 3-methylbenzoate is sourced from PubChem (CID 5337792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).