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

• ChemBase ID: 197603
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NC(C(=O)O)CCCC)cc3)CCC2
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C20H23NO6/c1-2-3-7-16(19(23)24)21-18(22)11-26-12-8-9-14-13-5-4-6-15(13)20(25)27-17(14)10-12/h8-10,16H,2-7,11H2,1H3,(H,21,22)(H,23,24)
• InChIKey: IEVAAFNZGJRNGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253513
• PubChem CID: 5171059

CALCULATED PROPERTIES

• Acid pKa: 3.418359
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5845923
• LogD (pH = 7.4): -0.7436024
• Log P: 2.6546001
• Molar Refractivity: 96.5577 cm^3
• Polarizability: 37.684776 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