methyl 2-[7-(carbamoylmethoxy)-6-chloro-4-methyl-2-oxo-2H-chromen-3-yl]acetate

• ChemBase ID: 197726
• Molecular Formular: C15H14ClNO6
• Molecular Mass: 339.72776
• Monoisotopic Mass: 339.05096485
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OCC(=O)N)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OCC(=O)N)Cl
• InChI: InChI=1S/C15H14ClNO6/c1-7-8-3-10(16)12(22-6-13(17)18)5-11(8)23-15(20)9(7)4-14(19)21-2/h3,5H,4,6H2,1-2H3,(H2,17,18)
• InChIKey: LMTAAARUTZVETE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[7-(carbamoylmethoxy)-6-chloro-4-methyl-2-oxo-2H-chromen-3-yl]acetate
• IUPAC Traditional name: methyl 2-[7-(carbamoylmethoxy)-6-chloro-4-methyl-2-oxochromen-3-yl]acetate

Database IDs

• PubChem SID: 164253636
• PubChem CID: 907577

CALCULATED PROPERTIES

• Acid pKa: 14.162111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8659398
• LogD (pH = 7.4): 0.86593986
• Log P: 0.8659398
• Molar Refractivity: 80.398 cm^3
• Polarizability: 31.452976 Å^3
• Polar Surface Area: 104.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds