2-{2-[(4-butyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase ID: 210425
• Molecular Formular: C26H26N2O7
• Molecular Mass: 478.49384
• Monoisotopic Mass: 478.17400118
• SMILES: c1(c2c([nH]c1)ccc(c2)O)CC(C(=O)O)NC(=O)COc1cc2oc(=O)cc(c2cc1)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C26H26N2O7/c1-2-3-4-15-10-25(31)35-23-12-18(6-7-19(15)23)34-14-24(30)28-22(26(32)33)9-16-13-27-21-8-5-17(29)11-20(16)21/h5-8,10-13,22,27,29H,2-4,9,14H2,1H3,(H,28,30)(H,32,33)
• InChIKey: PILODEJWJAFZST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-butyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-{2-[(4-butyl-2-oxochromen-7-yl)oxy]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164266335
• PubChem CID: 4836643

CALCULATED PROPERTIES

• Acid pKa: 3.356416
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.5225487
• LogD (pH = 7.4): 0.23524976
• Log P: 3.6517763
• Molar Refractivity: 127.1652 cm^3
• Polarizability: 50.080605 Å^3
• Polar Surface Area: 137.95 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds