2-[2-(2-carboxyphenyl)acetamido]-4,5-dimethoxybenzoic acid

• ChemBase ID: 225235
• Molecular Formular: C18H17NO7
• Molecular Mass: 359.33008
• Monoisotopic Mass: 359.10050189
• SMILES: c1(c(cc(c(c1)OC)OC)NC(=O)Cc1c(C(=O)O)cccc1)C(=O)O
• Canonical SMILES: COc1cc(NC(=O)Cc2ccccc2C(=O)O)c(cc1OC)C(=O)O
• InChI: InChI=1S/C18H17NO7/c1-25-14-8-12(18(23)24)13(9-15(14)26-2)19-16(20)7-10-5-3-4-6-11(10)17(21)22/h3-6,8-9H,7H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)
• InChIKey: HEGLLELRKYTVRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-carboxyphenyl)acetamido]-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-[2-(2-carboxyphenyl)acetamido]-4,5-dimethoxybenzoic acid

Database IDs

• PubChem SID: 164281145
• PubChem CID: 56723775

CALCULATED PROPERTIES

• Acid pKa: 3.4211528
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.83080125
• LogD (pH = 7.4): -3.8778203
• Log P: 2.6951194
• Molar Refractivity: 93.0817 cm^3
• Polarizability: 34.60449 Å^3
• Polar Surface Area: 122.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds