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

• ChemBase ID: 189457
• Molecular Formular: C25H24N2O8
• Molecular Mass: 480.46666
• Monoisotopic Mass: 480.15326574
• SMILES: c1(NC(=O)COc2ccc(cc2)OC)c(NC(=O)COc2ccc(cc2)OC)ccc(C(=O)O)c1
• Canonical SMILES: COc1ccc(cc1)OCC(=O)Nc1cc(ccc1NC(=O)COc1ccc(cc1)OC)C(=O)O
• InChI: InChI=1S/C25H24N2O8/c1-32-17-4-8-19(9-5-17)34-14-23(28)26-21-12-3-16(25(30)31)13-22(21)27-24(29)15-35-20-10-6-18(33-2)7-11-20/h3-13H,14-15H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)
• InChIKey: JWHVEWKLQICGCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245367
• PubChem CID: 2902302

CALCULATED PROPERTIES

• Polarizability: 48.065445 Å^3
• Polar Surface Area: 132.42 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 4.0180283
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.3325329
• LogD (pH = 7.4): -0.32394454
• Log P: 2.8247142
• Molar Refractivity: 127.8908 cm^3

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds