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

• ChemBase ID: 193805
• Molecular Formular: C18H17NO5
• Molecular Mass: 327.33128
• Monoisotopic Mass: 327.11067265
• SMILES: c12C(=O)OC(c1ccc(c2OC)OC)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C18H17NO5/c1-10(20)11-5-4-6-12(9-11)19-17-13-7-8-14(22-2)16(23-3)15(13)18(21)24-17/h4-9,17,19H,1-3H3
• InChIKey: JFRYRQBTSGJBTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249715
• PubChem CID: 3394829

CALCULATED PROPERTIES

• Acid pKa: 11.593786
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3706317
• LogD (pH = 7.4): 2.3706057
• Log P: 2.3706322
• Molar Refractivity: 88.9875 cm^3
• Polarizability: 33.544487 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds