3,5-bis[2-(4-methoxyphenoxy)acetamido]benzoic acid

• ChemBase ID: 188576
• Molecular Formular: C25H24N2O8
• Molecular Mass: 480.46666
• Monoisotopic Mass: 480.15326574
• SMILES: c1(C(=O)O)cc(NC(=O)COc2ccc(cc2)OC)cc(NC(=O)COc2ccc(cc2)OC)c1
• Canonical SMILES: COc1ccc(cc1)OCC(=O)Nc1cc(NC(=O)COc2ccc(cc2)OC)cc(c1)C(=O)O
• InChI: InChI=1S/C25H24N2O8/c1-32-19-3-7-21(8-4-19)34-14-23(28)26-17-11-16(25(30)31)12-18(13-17)27-24(29)15-35-22-9-5-20(33-2)6-10-22/h3-13H,14-15H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)
• InChIKey: YGTOBGZAMBBVIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis[2-(4-methoxyphenoxy)acetamido]benzoic acid
• IUPAC Traditional name: 3,5-bis[2-(4-methoxyphenoxy)acetamido]benzoic acid

Database IDs

• PubChem SID: 164244486
• PubChem CID: 2901757

CALCULATED PROPERTIES

• Acid pKa: 3.763169
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.0869395
• LogD (pH = 7.4): -0.45420307
• Log P: 2.8247142
• Molar Refractivity: 127.8908 cm^3
• Polarizability: 48.064594 Å^3
• Polar Surface Area: 132.42 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds