(2E)-3-(4-methoxyphenyl)-N-(2-oxo-2H-chromen-4-yl)prop-2-enamide

• ChemBase ID: 221701
• Molecular Formular: C19H15NO4
• Molecular Mass: 321.3267
• Monoisotopic Mass: 321.10010797
• SMILES: c1(cc(=O)oc2c1cccc2)NC(=O)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)Nc1cc(=O)oc2c1cccc2
• InChI: InChI=1S/C19H15NO4/c1-23-14-9-6-13(7-10-14)8-11-18(21)20-16-12-19(22)24-17-5-3-2-4-15(16)17/h2-12H,1H3,(H,20,21)/b11-8+
• InChIKey: AUKBTVDQAPHPLM-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-methoxyphenyl)-N-(2-oxo-2H-chromen-4-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-3-(4-methoxyphenyl)-N-(2-oxochromen-4-yl)prop-2-enamide

Database IDs

• PubChem SID: 164277611
• PubChem CID: 17714800

CALCULATED PROPERTIES

• Acid pKa: 13.408731
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.413239
• LogD (pH = 7.4): 2.4132388
• Log P: 2.413239
• Molar Refractivity: 91.4216 cm^3
• Polarizability: 34.36916 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds