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

• ChemBase ID: 220705
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)CCc1cc2c(C)cc(=O)oc2cc1OC
• InChI: InChI=1S/C22H21NO6/c1-13-10-21(25)29-19-12-18(27-2)14(11-16(13)19)8-9-20(24)23-17-7-5-4-6-15(17)22(26)28-3/h4-7,10-12H,8-9H2,1-3H3,(H,23,24)
• InChIKey: VLTZPGACPVAGIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276615
• PubChem CID: 42506720

CALCULATED PROPERTIES

• Acid pKa: 12.421914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0951786
• LogD (pH = 7.4): 4.095175
• Log P: 4.0951786
• Molar Refractivity: 108.505 cm^3
• Polarizability: 40.816677 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