(2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(propan-2-yloxy)phenyl]prop-2-enamide

• ChemBase ID: 220225
• Molecular Formular: C22H27NO4
• Molecular Mass: 369.45408
• Monoisotopic Mass: 369.19400835
• SMILES: C(=O)(/C=C/c1ccc(OC(C)C)cc1)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)/C=C/c2ccc(cc2)OC(C)C)ccc1OC
• InChI: InChI=1S/C22H27NO4/c1-16(2)27-19-9-5-17(6-10-19)8-12-22(24)23-14-13-18-7-11-20(25-3)21(15-18)26-4/h5-12,15-16H,13-14H2,1-4H3,(H,23,24)/b12-8+
• InChIKey: OPNXTGKOAFVBHH-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(propan-2-yloxy)phenyl]prop-2-enamide
• IUPAC Traditional name: (2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-isopropoxyphenyl)prop-2-enamide

Database IDs

• PubChem SID: 164276135
• PubChem CID: 1305402

CALCULATED PROPERTIES

• Acid pKa: 15.272789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8663008
• LogD (pH = 7.4): 3.866323
• Log P: 3.8663232
• Molar Refractivity: 107.7034 cm^3
• Polarizability: 41.404003 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds