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

• ChemBase ID: 198853
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)NC(C(=O)O)CCCC)C)CCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)cc2CCC)C
• InChI: InChI=1S/C21H27NO6/c1-4-6-8-17(21(25)26)22-20(24)13(3)27-15-9-10-16-14(7-5-2)11-19(23)28-18(16)12-15/h9-13,17H,4-8H2,1-3H3,(H,22,24)(H,25,26)
• InChIKey: QOMGFEQIZGTBER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanamido}hexanoic acid
• IUPAC Traditional name: 2-{2-[(2-oxo-4-propylchromen-7-yl)oxy]propanamido}hexanoic acid

Database IDs

• PubChem SID: 164254763
• PubChem CID: 3739251

CALCULATED PROPERTIES

• Acid pKa: 3.4988883
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7433652
• LogD (pH = 7.4): 0.36039054
• Log P: 3.7361085
• Molar Refractivity: 103.0977 cm^3
• Polarizability: 40.234177 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