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

• ChemBase ID: 205254
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)NC(C(=O)O)CCC)C)cc3)CCC2
• Canonical SMILES: CCCC(C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C20H23NO6/c1-3-5-16(19(23)24)21-18(22)11(2)26-12-8-9-14-13-6-4-7-15(13)20(25)27-17(14)10-12/h8-11,16H,3-7H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: HNPIQGSCCFRCHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261164
• PubChem CID: 4366386

CALCULATED PROPERTIES

• Acid pKa: 3.4169545
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.70744336
• LogD (pH = 7.4): -0.619773
• Log P: 2.7787957
• Molar Refractivity: 96.4506 cm^3
• Polarizability: 37.684628 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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