4-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}butanoic acid

• ChemBase ID: 200347
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12c(c(cc(=O)o1)CCCC)ccc(c2C)OCC(=O)NCCCC(=O)O
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NCCCC(=O)O
• InChI: InChI=1S/C20H25NO6/c1-3-4-6-14-11-19(25)27-20-13(2)16(9-8-15(14)20)26-12-17(22)21-10-5-7-18(23)24/h8-9,11H,3-7,10,12H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: CDGKEIVKDFXPPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}butanoic acid
• IUPAC Traditional name: 4-{2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}butanoic acid

Database IDs

• PubChem SID: 164256257
• PubChem CID: 1757644

CALCULATED PROPERTIES

• Acid pKa: 3.8230457
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.990644
• LogD (pH = 7.4): -0.581063
• Log P: 2.6705844
• Molar Refractivity: 99.4805 cm^3
• Polarizability: 38.32873 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds