N-[4-({5-[(1E)-3-(2-hydroxyphenyl)-3-oxoprop-1-en-1-yl]-2-methoxyphenyl}methoxy)phenyl]acetamide

• ChemBase ID: 193881
• Molecular Formular: C25H23NO5
• Molecular Mass: 417.45382
• Monoisotopic Mass: 417.15762284
• SMILES: c1(c(ccc(/C=C/C(=O)c2c(O)cccc2)c1)OC)COc1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1ccc(cc1COc1ccc(cc1)NC(=O)C)/C=C/C(=O)c1ccccc1O
• InChI: InChI=1S/C25H23NO5/c1-17(27)26-20-9-11-21(12-10-20)31-16-19-15-18(8-14-25(19)30-2)7-13-24(29)22-5-3-4-6-23(22)28/h3-15,28H,16H2,1-2H3,(H,26,27)/b13-7+
• InChIKey: ANXRORRCENSHMN-NTUHNPAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({5-[(1E)-3-(2-hydroxyphenyl)-3-oxoprop-1-en-1-yl]-2-methoxyphenyl}methoxy)phenyl]acetamide
• IUPAC Traditional name: N-[4-({5-[(1E)-3-(2-hydroxyphenyl)-3-oxoprop-1-en-1-yl]-2-methoxyphenyl}methoxy)phenyl]acetamide

Database IDs

• PubChem SID: 164249791
• PubChem CID: 5736989

CALCULATED PROPERTIES

• Acid pKa: 8.194456
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.8827305
• LogD (pH = 7.4): 4.819445
• Log P: 4.8836007
• Molar Refractivity: 121.2599 cm^3
• Polarizability: 45.436348 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds