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

• ChemBase ID: 186372
• Molecular Formular: C19H19NO6
• Molecular Mass: 357.35726
• Monoisotopic Mass: 357.12123733
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C19H19NO6/c1-4-25-18(21)11-5-7-12(8-6-11)20-17-13-9-10-14(23-2)16(24-3)15(13)19(22)26-17/h5-10,17,20H,4H2,1-3H3
• InChIKey: ZTHPFQZSICJSBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242282
• PubChem CID: 3520843

CALCULATED PROPERTIES

• Acid pKa: 11.007269
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1732683
• LogD (pH = 7.4): 3.1731677
• Log P: 3.1732695
• Molar Refractivity: 95.3586 cm^3
• Polarizability: 36.091732 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds