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

• ChemBase ID: 222371
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)Nc1ccc(C(=O)OCC(C)C)cc1
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2Nc1ccc(cc1)C(=O)OCC(C)C
• InChI: InChI=1S/C21H23NO6/c1-12(2)11-27-20(23)13-5-7-14(8-6-13)22-19-15-9-10-16(25-3)18(26-4)17(15)21(24)28-19/h5-10,12,19,22H,11H2,1-4H3
• InChIKey: YGHQDYRYMZPLGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278281
• PubChem CID: 42649005

CALCULATED PROPERTIES

• Acid pKa: 11.006936
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0607634
• LogD (pH = 7.4): 4.0606627
• Log P: 4.060765
• Molar Refractivity: 104.3542 cm^3
• Polarizability: 39.75937 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds