(2E)-N-[2-methoxy-5-(2-oxo-2H-chromen-3-yl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide

• ChemBase ID: 220877
• Molecular Formular: C26H21NO5
• Molecular Mass: 427.44864
• Monoisotopic Mass: 427.14197278
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1cc(NC(=O)/C=C/c2ccc(cc2)OC)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)/C=C/c1ccc(cc1)OC)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C26H21NO5/c1-30-20-11-7-17(8-12-20)9-14-25(28)27-22-16-18(10-13-24(22)31-2)21-15-19-5-3-4-6-23(19)32-26(21)29/h3-16H,1-2H3,(H,27,28)/b14-9+
• InChIKey: CRSYWWUWELZPEN-NTEUORMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[2-methoxy-5-(2-oxo-2H-chromen-3-yl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide

Database IDs

• PubChem SID: 164276787
• PubChem CID: 42506955

CALCULATED PROPERTIES

• Acid pKa: 12.612751
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.7332473
• LogD (pH = 7.4): 4.733245
• Log P: 4.7332473
• Molar Refractivity: 124.2063 cm^3
• Polarizability: 46.535645 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds