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

• ChemBase ID: 193762
• Molecular Formular: C16H13NO4
• Molecular Mass: 283.27872
• Monoisotopic Mass: 283.0844579
• SMILES: C1(OC(=O)c2c1cccc2)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1NC1OC(=O)c2c1cccc2
• InChI: InChI=1S/C16H13NO4/c1-20-15(18)12-8-4-5-9-13(12)17-14-10-6-2-3-7-11(10)16(19)21-14/h2-9,14,17H,1H3
• InChIKey: KVRBXIHSHXGQAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249672
• PubChem CID: 646283

CALCULATED PROPERTIES

• Acid pKa: 10.123718
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7817943
• LogD (pH = 7.4): 3.7810252
• Log P: 3.781804
• Molar Refractivity: 77.6836 cm^3
• Polarizability: 29.178366 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds