(2E)-N-[2-(2-acetyl-4,5-dimethoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

• ChemBase ID: 213614
• Molecular Formular: C24H29NO7
• Molecular Mass: 443.48956
• Monoisotopic Mass: 443.19440227
• SMILES: c1(cc(c(cc1CCNC(=O)/C=C/c1cc(c(c(c1)OC)OC)OC)OC)OC)C(=O)C
• Canonical SMILES: COc1cc(C(=O)C)c(cc1OC)CCNC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C24H29NO7/c1-15(26)18-14-20(29-3)19(28-2)13-17(18)9-10-25-23(27)8-7-16-11-21(30-4)24(32-6)22(12-16)31-5/h7-8,11-14H,9-10H2,1-6H3,(H,25,27)/b8-7+
• InChIKey: MECBSCOFIREULX-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[2-(2-acetyl-4,5-dimethoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-[2-(2-acetyl-4,5-dimethoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

Database IDs

• PubChem SID: 164269524
• PubChem CID: 6221776

CALCULATED PROPERTIES

• Acid pKa: 15.018384
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.335223
• LogD (pH = 7.4): 2.335245
• Log P: 2.3352451
• Molar Refractivity: 121.8652 cm^3
• Polarizability: 46.51958 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds