2-[2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]hexanoic acid

• ChemBase ID: 204489
• Molecular Formular: C21H21NO6
• Molecular Mass: 383.39454
• Monoisotopic Mass: 383.1368874
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OCC(=O)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c1c2cccc1
• InChI: InChI=1S/C21H21NO6/c1-2-3-8-17(20(24)25)22-19(23)12-27-13-9-10-15-14-6-4-5-7-16(14)21(26)28-18(15)11-13/h4-7,9-11,17H,2-3,8,12H2,1H3,(H,22,23)(H,24,25)
• InChIKey: YWFMZDPCNQKBLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]hexanoic acid
• IUPAC Traditional name: 2-[2-({6-oxobenzo[c]chromen-3-yl}oxy)acetamido]hexanoic acid

Database IDs

• PubChem SID: 164260399
• PubChem CID: 3405885

CALCULATED PROPERTIES

• Acid pKa: 3.5654693
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1921281
• LogD (pH = 7.4): -0.23400068
• Log P: 3.1207802
• Molar Refractivity: 100.5103 cm^3
• Polarizability: 40.244083 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