2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]hexanoic acid

• ChemBase ID: 192202
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)NC(C(=O)O)CCCC)C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C21H25NO6/c1-3-4-8-15(20(24)25)22-18(23)11-27-16-9-12(2)10-17-19(16)13-6-5-7-14(13)21(26)28-17/h9-10,15H,3-8,11H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: FTGIVXSPVFBEPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]hexanoic acid
• IUPAC Traditional name: 2-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetamido]hexanoic acid

Database IDs

• PubChem SID: 164248112
• PubChem CID: 4264030

CALCULATED PROPERTIES

• Acid pKa: 3.3229067
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0069264
• LogD (pH = 7.4): -0.2531266
• Log P: 3.1680217
• Molar Refractivity: 101.5989 cm^3
• Polarizability: 39.444546 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