(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1-benzofuran-6-yl benzoate

• ChemBase ID: 200172
• Molecular Formular: C21H13NO4
• Molecular Mass: 343.33222
• Monoisotopic Mass: 343.0844579
• SMILES: C\1(=C\c2cnccc2)/C(=O)c2c(O1)cc(OC(=O)c1ccccc1)cc2
• Canonical SMILES: O=C(c1ccccc1)Oc1ccc2c(c1)O/C(=C\c1cccnc1)/C2=O
• InChI: InChI=1S/C21H13NO4/c23-20-17-9-8-16(25-21(24)15-6-2-1-3-7-15)12-18(17)26-19(20)11-14-5-4-10-22-13-14/h1-13H/b19-11-
• InChIKey: BQPFWSIAJXCPRM-ODLFYWEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1-benzofuran-6-yl benzoate
• IUPAC Traditional name: (2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl benzoate

Database IDs

• PubChem SID: 164256082
• PubChem CID: 1805318

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.59219
• LogD (pH = 7.4): 3.6453052
• Log P: 3.6460373
• Molar Refractivity: 96.6923 cm^3
• Polarizability: 36.52042 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds