6,7-dimethoxy-3-[(4-methoxyphenyl)amino]-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 181616
• Molecular Formular: C17H17NO5
• Molecular Mass: 315.32058
• Monoisotopic Mass: 315.11067265
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C17H17NO5/c1-20-11-6-4-10(5-7-11)18-16-12-8-9-13(21-2)15(22-3)14(12)17(19)23-16/h4-9,16,18H,1-3H3
• InChIKey: YCUYKOHSKRWUTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3-[(4-methoxyphenyl)amino]-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 6,7-dimethoxy-3-[(4-methoxyphenyl)amino]-3H-2-benzofuran-1-one

Database IDs

• PubChem SID: 164237526
• PubChem CID: 2849053

CALCULATED PROPERTIES

• Acid pKa: 12.700173
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.655303
• LogD (pH = 7.4): 2.6553113
• Log P: 2.6553133
• Molar Refractivity: 85.0479 cm^3
• Polarizability: 32.32718 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds