6-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid

• ChemBase ID: 206504
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)NCCCCCC(=O)O)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NCCCCCC(=O)O
• InChI: InChI=1S/C20H25NO6/c1-12-9-15(26-3)19-13(2)14(20(25)27-16(19)10-12)11-17(22)21-8-6-4-5-7-18(23)24/h9-10H,4-8,11H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: JQVGVFYRZAKSEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid
• IUPAC Traditional name: 6-[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]hexanoic acid

Database IDs

• PubChem SID: 164262414
• PubChem CID: 1775771

CALCULATED PROPERTIES

• Acid pKa: 4.5326753
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2573066
• LogD (pH = 7.4): -0.51446414
• Log P: 2.2679098
• Molar Refractivity: 99.4184 cm^3
• Polarizability: 38.329117 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds