6-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamido}hexanoic acid

• ChemBase ID: 185188
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)NCCCCCC(=O)O)C)cc2)c1ccccc1
• Canonical SMILES: OC(=O)CCCCCNC(=O)C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C24H25NO6/c1-16(24(29)25-13-7-3-6-10-22(26)27)30-18-11-12-19-20(17-8-4-2-5-9-17)15-23(28)31-21(19)14-18/h2,4-5,8-9,11-12,14-16H,3,6-7,10,13H2,1H3,(H,25,29)(H,26,27)
• InChIKey: KWYQARXQKGXRPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamido}hexanoic acid
• IUPAC Traditional name: 6-{2-[(2-oxo-4-phenylchromen-7-yl)oxy]propanamido}hexanoic acid

Database IDs

• PubChem SID: 164241098
• PubChem CID: 3625171

CALCULATED PROPERTIES

• Acid pKa: 4.207523
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1035943
• LogD (pH = 7.4): 0.38683897
• Log P: 3.4151626
• Molar Refractivity: 123.6029 cm^3
• Polarizability: 44.27214 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