6-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}hexanoic acid

• ChemBase ID: 193297
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NCCCCCC(=O)O)cc2)C)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)C)NCCCCCC(=O)O
• InChI: InChI=1S/C19H23NO6/c1-12-13(2)19(24)26-16-10-14(7-8-15(12)16)25-11-17(21)20-9-5-3-4-6-18(22)23/h7-8,10H,3-6,9,11H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: JPPKPDUGZLBDJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249207
• PubChem CID: 1792985

CALCULATED PROPERTIES

• Acid pKa: 4.3719587
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.95063084
• LogD (pH = 7.4): -0.80131453
• Log P: 2.1081448
• Molar Refractivity: 94.1954 cm^3
• Polarizability: 36.568836 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