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

• ChemBase ID: 195812
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC(C(=O)O)CCCC)CC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2CC
• InChI: InChI=1S/C19H23NO6/c1-3-5-6-15(19(23)24)20-17(21)11-25-13-7-8-14-12(4-2)9-18(22)26-16(14)10-13/h7-10,15H,3-6,11H2,1-2H3,(H,20,21)(H,23,24)
• InChIKey: VNJVPKGMFBJBJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251722
• PubChem CID: 3725355

CALCULATED PROPERTIES

• Acid pKa: 3.4212887
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.65557283
• LogD (pH = 7.4): -0.67466074
• Log P: 2.7227757
• Molar Refractivity: 94.0028 cm^3
• Polarizability: 36.56895 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