2-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]pentanoic acid

• ChemBase ID: 207156
• Molecular Formular: C18H20ClNO6
• Molecular Mass: 381.8075
• Monoisotopic Mass: 381.09791505
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OC)Cl
• InChI: InChI=1S/C18H20ClNO6/c1-4-5-13(17(22)23)20-16(21)7-11-9(2)10-6-12(19)15(25-3)8-14(10)26-18(11)24/h6,8,13H,4-5,7H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: WUDYMSJPWFSKPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]pentanoic acid
• IUPAC Traditional name: 2-[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164263066
• PubChem CID: 3840565

CALCULATED PROPERTIES

• Acid pKa: 3.3438067
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3383692
• LogD (pH = 7.4): -0.93687016
• Log P: 2.479577
• Molar Refractivity: 94.1445 cm^3
• Polarizability: 36.683617 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds