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

• ChemBase ID: 214327
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)Nc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C22H21NO6/c1-13-17-9-8-16(27-2)12-19(17)29-22(26)18(13)10-11-20(24)23-15-6-4-14(5-7-15)21(25)28-3/h4-9,12H,10-11H2,1-3H3,(H,23,24)
• InChIKey: PRKIAYHOGDVNCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270237
• PubChem CID: 4869842

CALCULATED PROPERTIES

• Acid pKa: 13.416776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.327308
• LogD (pH = 7.4): 3.3273075
• Log P: 3.327308
• Molar Refractivity: 107.8209 cm^3
• Polarizability: 40.817017 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds