(2E)-3-(4-methoxyphenyl)-N-(2-oxo-2H-chromen-6-yl)prop-2-enamide

• ChemBase ID: 220224
• Molecular Formular: C19H15NO4
• Molecular Mass: 321.3267
• Monoisotopic Mass: 321.10010797
• SMILES: o1c(=O)ccc2c1ccc(NC(=O)/C=C/c1ccc(cc1)OC)c2
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C19H15NO4/c1-23-16-7-2-13(3-8-16)4-10-18(21)20-15-6-9-17-14(12-15)5-11-19(22)24-17/h2-12H,1H3,(H,20,21)/b10-4+
• InChIKey: QCYPXBSJTHOSNZ-ONNFQVAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-methoxyphenyl)-N-(2-oxo-2H-chromen-6-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-3-(4-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide

Database IDs

• PubChem SID: 164276134
• PubChem CID: 16649050

CALCULATED PROPERTIES

• Acid pKa: 14.769117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2228308
• LogD (pH = 7.4): 3.2228308
• Log P: 3.2228308
• Molar Refractivity: 93.291 cm^3
• Polarizability: 34.358986 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