methyl 4,5-dimethoxy-2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}benzoate

• ChemBase ID: 196339
• Molecular Formular: C27H23NO8
• Molecular Mass: 489.47342
• Monoisotopic Mass: 489.1423667
• SMILES: c1(c(cc(c(c1)OC)OC)NC(=O)COc1cc2c(c(cc(=O)o2)c2ccccc2)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1NC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1)OC
• InChI: InChI=1S/C27H23NO8/c1-32-23-12-20(27(31)34-3)21(14-24(23)33-2)28-25(29)15-35-17-9-10-18-19(16-7-5-4-6-8-16)13-26(30)36-22(18)11-17/h4-14H,15H2,1-3H3,(H,28,29)
• InChIKey: ZOLDKQDCSXFCGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,5-dimethoxy-2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}benzoate
• IUPAC Traditional name: methyl 4,5-dimethoxy-2-{2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetamido}benzoate

Database IDs

• PubChem SID: 164252249
• PubChem CID: 1800642

CALCULATED PROPERTIES

• Acid pKa: 11.568551
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.309306
• LogD (pH = 7.4): 4.3092785
• Log P: 4.3093066
• Molar Refractivity: 140.8781 cm^3
• Polarizability: 49.930893 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