(2E)-2-methyl-N-(2-oxo-2H-chromen-4-yl)-3-phenylprop-2-enamide

• ChemBase ID: 221794
• Molecular Formular: C19H15NO3
• Molecular Mass: 305.3273
• Monoisotopic Mass: 305.10519335
• SMILES: c1(cc(=O)oc2c1cccc2)NC(=O)/C(=C/c1ccccc1)/C
• Canonical SMILES: O=c1cc(NC(=O)/C(=C/c2ccccc2)/C)c2c(o1)cccc2
• InChI: InChI=1S/C19H15NO3/c1-13(11-14-7-3-2-4-8-14)19(22)20-16-12-18(21)23-17-10-6-5-9-15(16)17/h2-12H,1H3,(H,20,22)/b13-11+
• InChIKey: RFMCTOVKIPJYIV-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277704
• PubChem CID: 17714822

CALCULATED PROPERTIES

• Acid pKa: 13.363028
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.966461
• LogD (pH = 7.4): 2.9664605
• Log P: 2.966461
• Molar Refractivity: 89.3155 cm^3
• Polarizability: 33.69598 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds