4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-acetamido-3-(3-fluorophenyl)propanoate

• ChemBase ID: 184100
• Molecular Formular: C23H20FNO5
• Molecular Mass: 409.4070032
• Monoisotopic Mass: 409.13255097
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)C(NC(=O)C)Cc1cc(F)ccc1)cc3)CCC2
• Canonical SMILES: CC(=O)NC(C(=O)Oc1ccc2c(c1)oc(=O)c1c2CCC1)Cc1cccc(c1)F
• InChI: InChI=1S/C23H20FNO5/c1-13(26)25-20(11-14-4-2-5-15(24)10-14)23(28)29-16-8-9-18-17-6-3-7-19(17)22(27)30-21(18)12-16/h2,4-5,8-10,12,20H,3,6-7,11H2,1H3,(H,25,26)
• InChIKey: IEKCOQPRTAJUMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-acetamido-3-(3-fluorophenyl)propanoate
• IUPAC Traditional name: 4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 2-acetamido-3-(3-fluorophenyl)propanoate

Database IDs

• PubChem SID: 164240010
• PubChem CID: 3738103

CALCULATED PROPERTIES

• Acid pKa: 11.246552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.328917
• LogD (pH = 7.4): 3.328863
• Log P: 3.3289177
• Molar Refractivity: 106.2517 cm^3
• Polarizability: 40.95607 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds