6-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]hexanoic acid

• ChemBase ID: 182170
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NCCCCCC(=O)O)cc3)CCC2
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c1c2CCC1)NCCCCCC(=O)O
• InChI: InChI=1S/C20H23NO6/c22-18(21-10-3-1-2-7-19(23)24)12-26-13-8-9-15-14-5-4-6-16(14)20(25)27-17(15)11-13/h8-9,11H,1-7,10,12H2,(H,21,22)(H,23,24)
• InChIKey: PQKLTEGVOXFIFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]hexanoic acid
• IUPAC Traditional name: 6-[2-({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido]hexanoic acid

Database IDs

• PubChem SID: 164238080
• PubChem CID: 3839228

CALCULATED PROPERTIES

• Acid pKa: 4.3719587
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9314736
• LogD (pH = 7.4): -0.82047176
• Log P: 2.0889876
• Molar Refractivity: 96.9942 cm^3
• Polarizability: 37.684776 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds