methyl 4,5-dimethoxy-2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamido]benzoate

• ChemBase ID: 220836
• Molecular Formular: C24H25NO8
• Molecular Mass: 455.4572
• Monoisotopic Mass: 455.15801677
• SMILES: c1(c(cc(c(c1)OC)OC)NC(=O)CCc1cc2c(oc(=O)cc2C)cc1OC)C(=O)OC
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)Nc1cc(OC)c(cc1C(=O)OC)OC)C
• InChI: InChI=1S/C24H25NO8/c1-13-8-23(27)33-19-12-18(29-2)14(9-15(13)19)6-7-22(26)25-17-11-21(31-4)20(30-3)10-16(17)24(28)32-5/h8-12H,6-7H2,1-5H3,(H,25,26)
• InChIKey: RYAFZDGPOMVMNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,5-dimethoxy-2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamido]benzoate
• IUPAC Traditional name: methyl 4,5-dimethoxy-2-[3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanamido]benzoate

Database IDs

• PubChem SID: 164276746
• PubChem CID: 42506899

CALCULATED PROPERTIES

• Acid pKa: 12.435928
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.7798362
• LogD (pH = 7.4): 3.7798324
• Log P: 3.7798362
• Molar Refractivity: 121.4314 cm^3
• Polarizability: 45.897026 Å^3
• Polar Surface Area: 109.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds