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

C21H18N2O4 — CID 6262822

IUPAC[(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O/N=C(/c2ccccc2)c2ccncc2)cc1OC
InChIInChI=1S/C21H18N2O4/c1-25-18-9-8-17(14-19(18)26-2)21(24)27-23-20(15-6-4-3-5-7-15)16-10-12-22-13-11-16/h3-14H,1-2H3/b23-20-
InChIKeyNSRYBOAPNWOZKT-ATJXCDBQSA-N
MW362.39 g/mol
LogP3.71
Rot. Bonds6

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

[(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate (PubChem CID 6262822) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is [(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate
PubChem CID6262822
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name[(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O/N=C(/c2ccccc2)c2ccncc2)cc1OC
InChIInChI=1S/C21H18N2O4/c1-25-18-9-8-17(14-19(18)26-2)21(24)27-23-20(15-6-4-3-5-7-15)16-10-12-22-13-11-16/h3-14H,1-2H3/b23-20-
InChIKeyNSRYBOAPNWOZKT-ATJXCDBQSA-N
XLogP3.71
TPSA70.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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] 3,4-dimethoxybenzoate?
The IUPAC name of [(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate (CID 6262822) is [(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate.
What is the SMILES notation for [(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate?
The canonical SMILES for [(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate is COc1ccc(C(=O)O/N=C(/c2ccccc2)c2ccncc2)cc1OC.
What is the InChIKey of [(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate?
The InChIKey is NSRYBOAPNWOZKT-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-25-18-9-8-17(14-19(18)26-2)21(24)27-23-20(15-6-4-3-5-7-15)16-10-12-22-13-11-16/h3-14H,1-2H3/b23-20-.
What are the key properties of [(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate?
[(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate has a molecular weight of 362.39 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate is sourced from PubChem (CID 6262822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).