6,7-dimethoxy-3-{[4-(propan-2-yl)phenyl]amino}-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 186951
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)Nc1ccc(cc1)C(C)C
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)OC2Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H21NO4/c1-11(2)12-5-7-13(8-6-12)20-18-14-9-10-15(22-3)17(23-4)16(14)19(21)24-18/h5-11,18,20H,1-4H3
• InChIKey: IHKLLBPTDNVQNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3-{[4-(propan-2-yl)phenyl]amino}-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3-[(4-isopropylphenyl)amino]-6,7-dimethoxy-3H-2-benzofuran-1-one

Database IDs

• PubChem SID: 164242861
• PubChem CID: 3734156

CALCULATED PROPERTIES

• Acid pKa: 12.472489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.057994
• LogD (pH = 7.4): 4.05799
• Log P: 4.057994
• Molar Refractivity: 92.7755 cm^3
• Polarizability: 35.230473 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds