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

• ChemBase ID: 189354
• Molecular Formular: C18H19NO6
• Molecular Mass: 345.34656
• Monoisotopic Mass: 345.12123733
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)NC1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C18H19NO6/c1-21-12-7-5-10(9-14(12)23-3)19-17-11-6-8-13(22-2)16(24-4)15(11)18(20)25-17/h5-9,17,19H,1-4H3
• InChIKey: FKVOYQWSIPQIAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245264
• PubChem CID: 3771406

CALCULATED PROPERTIES

• Acid pKa: 12.230492
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.497638
• LogD (pH = 7.4): 2.497636
• Log P: 2.497642
• Molar Refractivity: 91.5111 cm^3
• Polarizability: 34.869057 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds