2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}hexanoic acid

• ChemBase ID: 199077
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)NC(C(=O)O)CCCC)C)C)C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)C(Oc1ccc2c(c1C)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C21H27NO6/c1-6-7-8-16(20(24)25)22-19(23)14(5)27-17-10-9-15-11(2)12(3)21(26)28-18(15)13(17)4/h9-10,14,16H,6-8H2,1-5H3,(H,22,23)(H,24,25)
• InChIKey: UIAFHEIBYFAFLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}hexanoic acid
• IUPAC Traditional name: 2-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]propanamido}hexanoic acid

Database IDs

• PubChem SID: 164254987
• PubChem CID: 3763054

CALCULATED PROPERTIES

• Acid pKa: 3.6106162
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8708274
• LogD (pH = 7.4): 0.41663712
• Log P: 3.755943
• Molar Refractivity: 103.294 cm^3
• Polarizability: 40.161476 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