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

• ChemBase ID: 200929
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(C(=O)NC(C(=O)O)CCC)C)C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)C(Oc1cc(C)cc2c1c1CCCc1c(=O)o2)C
• InChI: InChI=1S/C21H25NO6/c1-4-6-15(20(24)25)22-19(23)12(3)27-16-9-11(2)10-17-18(16)13-7-5-8-14(13)21(26)28-17/h9-10,12,15H,4-8H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: BTCASKWFHPAYAI-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)propanamido]pentanoic acid
• IUPAC Traditional name: 2-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)propanamido]pentanoic acid

Database IDs

• PubChem SID: 164256839
• PubChem CID: 3604596

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.12918253
• Log P: 3.2922173
• Molar Refractivity: 101.4918 cm^3
• Polarizability: 39.444397 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.3217669
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1300383

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds