2-[(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)amino]benzoic acid

• ChemBase ID: 182262
• Molecular Formular: C17H15NO6
• Molecular Mass: 329.3041
• Monoisotopic Mass: 329.08993721
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)Nc1c(C(=O)O)cccc1
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2Nc1ccccc1C(=O)O
• InChI: InChI=1S/C17H15NO6/c1-22-12-8-7-10-13(14(12)23-2)17(21)24-15(10)18-11-6-4-3-5-9(11)16(19)20/h3-8,15,18H,1-2H3,(H,19,20)
• InChIKey: PTZQTSZGLJRELG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)amino]benzoic acid
• IUPAC Traditional name: 2-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]benzoic acid

Database IDs

• PubChem SID: 164238172
• PubChem CID: 4221618

CALCULATED PROPERTIES

• Acid pKa: 4.4743233
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.05713
• LogD (pH = 7.4): 0.29095724
• Log P: 3.1205676
• Molar Refractivity: 85.8409 cm^3
• Polarizability: 32.18849 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds