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

• ChemBase ID: 196503
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NC(C(=O)O)CCCC)cc2)C)C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C19H23NO6/c1-4-5-6-15(18(22)23)20-17(21)10-25-13-7-8-14-11(2)12(3)19(24)26-16(14)9-13/h7-9,15H,4-6,10H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: HTMHASZKGCVGFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252413
• PubChem CID: 3511389

CALCULATED PROPERTIES

• Acid pKa: 3.4202144
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6055259
• LogD (pH = 7.4): -0.7239603
• Log P: 2.6737576
• Molar Refractivity: 93.7589 cm^3
• Polarizability: 36.568836 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds