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

• ChemBase ID: 187833
• Molecular Formular: C19H19NO6
• Molecular Mass: 357.35726
• Monoisotopic Mass: 357.12123733
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)Nc1c(C(=O)OCC)cccc1
• Canonical SMILES: CCOC(=O)c1ccccc1NC1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C19H19NO6/c1-4-25-18(21)11-7-5-6-8-13(11)20-17-12-9-10-14(23-2)16(24-3)15(12)19(22)26-17/h5-10,17,20H,4H2,1-3H3
• InChIKey: PXOCHHZRQPAMJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243743
• PubChem CID: 4585458

CALCULATED PROPERTIES

• Acid pKa: 10.120087
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8232596
• LogD (pH = 7.4): 3.8224843
• Log P: 3.8232696
• Molar Refractivity: 95.3586 cm^3
• Polarizability: 36.09371 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