3-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-1-(furan-2-ylmethyl)-4-hydroxy-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 217586
• Molecular Formular: C21H19NO7
• Molecular Mass: 397.37806
• Monoisotopic Mass: 397.11615195
• SMILES: c1(c(=O)n(c(cc1O)C)Cc1occc1)C1c2c(C(=O)O1)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2c1c(O)cc(n(c1=O)Cc1ccco1)C
• InChI: InChI=1S/C21H19NO7/c1-11-9-14(23)17(20(24)22(11)10-12-5-4-8-28-12)18-13-6-7-15(26-2)19(27-3)16(13)21(25)29-18/h4-9,18,23H,10H2,1-3H3
• InChIKey: UBAXIIREOFETPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-1-(furan-2-ylmethyl)-4-hydroxy-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-1-(furan-2-ylmethyl)-4-hydroxy-6-methylpyridin-2-one

Database IDs

• PubChem SID: 164273496
• PubChem CID: 54703009

CALCULATED PROPERTIES

• Acid pKa: 7.773874
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7317431
• LogD (pH = 7.4): 1.5809605
• Log P: 1.7340479
• Molar Refractivity: 104.7619 cm^3
• Polarizability: 39.104664 Å^3
• Polar Surface Area: 98.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds