(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1-benzofuran-6-yl 4-methoxybenzoate

• ChemBase ID: 200358
• Molecular Formular: C22H15NO5
• Molecular Mass: 373.3582
• Monoisotopic Mass: 373.09502259
• SMILES: C\1(=C\c2cnccc2)/C(=O)c2c(O1)cc(OC(=O)c1ccc(cc1)OC)cc2
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1ccc2c(c1)O/C(=C\c1cccnc1)/C2=O
• InChI: InChI=1S/C22H15NO5/c1-26-16-6-4-15(5-7-16)22(25)27-17-8-9-18-19(12-17)28-20(21(18)24)11-14-3-2-10-23-13-14/h2-13H,1H3/b20-11-
• InChIKey: VFIMTESOORCXJD-JAIQZWGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1-benzofuran-6-yl 4-methoxybenzoate
• IUPAC Traditional name: (2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl 4-methoxybenzoate

Database IDs

• PubChem SID: 164256268
• PubChem CID: 1757682

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4345188
• LogD (pH = 7.4): 3.487634
• Log P: 3.4883661
• Molar Refractivity: 103.1555 cm^3
• Polarizability: 39.04396 Å^3
• Polar Surface Area: 74.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds