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

• ChemBase ID: 193772
• Molecular Formular: C17H15NO4
• Molecular Mass: 297.3053
• Monoisotopic Mass: 297.10010797
• SMILES: O1C(c2c(C1=O)cccc2)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC1OC(=O)c2c1cccc2
• InChI: InChI=1S/C17H15NO4/c1-2-21-16(19)11-7-9-12(10-8-11)18-15-13-5-3-4-6-14(13)17(20)22-15/h3-10,15,18H,2H2,1H3
• InChIKey: ZWBSGCFRJFPNFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249682
• PubChem CID: 649628

CALCULATED PROPERTIES

• Acid pKa: 11.010517
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4886107
• LogD (pH = 7.4): 3.4885108
• Log P: 3.4886122
• Molar Refractivity: 82.4322 cm^3
• Polarizability: 31.01326 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds