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

• ChemBase ID: 197519
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)NC(C(=O)O)CCCC)C)cc3)CCC2
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C21H25NO6/c1-3-4-8-17(20(24)25)22-19(23)12(2)27-13-9-10-15-14-6-5-7-16(14)21(26)28-18(15)11-13/h9-12,17H,3-8H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: URZDPNCTZDVGKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253429
• PubChem CID: 4420919

CALCULATED PROPERTIES

• Acid pKa: 3.4961903
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2280275
• LogD (pH = 7.4): -0.15315627
• Log P: 3.2233646
• Molar Refractivity: 101.0516 cm^3
• Polarizability: 39.51662 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds