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

• ChemBase ID: 222446
• Molecular Formular: C18H19NO6
• Molecular Mass: 345.34656
• Monoisotopic Mass: 345.12123733
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)NC1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C18H19NO6/c1-21-10-5-7-12(14(9-10)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: PSBCZSCWTJUJQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278356
• PubChem CID: 4763377

CALCULATED PROPERTIES

• Acid pKa: 11.140374
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4976175
• LogD (pH = 7.4): 2.4975672
• Log P: 2.497642
• Molar Refractivity: 91.5111 cm^3
• Polarizability: 34.8686 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