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

• ChemBase ID: 205115
• Molecular Formular: C17H18ClNO6
• Molecular Mass: 367.78092
• Monoisotopic Mass: 367.08226498
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)NCCCC(=O)O
• Canonical SMILES: COc1cc2oc(=O)c(c(c2cc1Cl)C)CC(=O)NCCCC(=O)O
• InChI: InChI=1S/C17H18ClNO6/c1-9-10-6-12(18)14(24-2)8-13(10)25-17(23)11(9)7-15(20)19-5-3-4-16(21)22/h6,8H,3-5,7H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: FAWKUWLVMIQHNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261025
• PubChem CID: 1771971

CALCULATED PROPERTIES

• Acid pKa: 3.8365169
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.19754103
• LogD (pH = 7.4): -1.7758363
• Log P: 1.4693958
• Molar Refractivity: 89.98 cm^3
• Polarizability: 34.859303 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