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

• ChemBase ID: 187894
• Molecular Formular: C18H17NO6
• Molecular Mass: 343.33068
• Monoisotopic Mass: 343.10558727
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1NC1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C18H17NO6/c1-22-13-9-8-11-14(15(13)23-2)18(21)25-16(11)19-12-7-5-4-6-10(12)17(20)24-3/h4-9,16,19H,1-3H3
• InChIKey: TVULGKNLOYIDPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243804
• PubChem CID: 2864667

CALCULATED PROPERTIES

• Acid pKa: 10.121585
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4664516
• LogD (pH = 7.4): 3.465679
• Log P: 3.4664617
• Molar Refractivity: 90.61 cm^3
• Polarizability: 34.261677 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds