N-(2-{4,5-dimethoxy-2-[(2E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl}ethyl)acetamide

• ChemBase ID: 193072
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: c1(cc(c(cc1CCNC(=O)C)OC)OC)C(=O)/C=C/c1cc(OC)ccc1
• Canonical SMILES: COc1cc(C(=O)/C=C/c2cccc(c2)OC)c(cc1OC)CCNC(=O)C
• InChI: InChI=1S/C22H25NO5/c1-15(24)23-11-10-17-13-21(27-3)22(28-4)14-19(17)20(25)9-8-16-6-5-7-18(12-16)26-2/h5-9,12-14H,10-11H2,1-4H3,(H,23,24)/b9-8+
• InChIKey: OAFZOXDJBZOBRF-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4,5-dimethoxy-2-[(2E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl}ethyl)acetamide
• IUPAC Traditional name: N-(2-{4,5-dimethoxy-2-[(2E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl}ethyl)acetamide

Database IDs

• PubChem SID: 164248982
• PubChem CID: 5900459

CALCULATED PROPERTIES

• Acid pKa: 15.186064
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6505876
• LogD (pH = 7.4): 2.6505878
• Log P: 2.6505878
• Molar Refractivity: 108.9388 cm^3
• Polarizability: 41.457474 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds