7-(2-oxo-2-phenylethoxy)-8-propyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 184369
• Molecular Formular: C23H22O4
• Molecular Mass: 362.41838
• Monoisotopic Mass: 362.15180918
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)CCC)OCC(=O)c1ccccc1
• Canonical SMILES: CCCc1cc2c(cc1OCC(=O)c1ccccc1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C23H22O4/c1-2-7-16-12-19-17-10-6-11-18(17)23(25)27-22(19)13-21(16)26-14-20(24)15-8-4-3-5-9-15/h3-5,8-9,12-13H,2,6-7,10-11,14H2,1H3
• InChIKey: BVWUIJFKQRRTJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-oxo-2-phenylethoxy)-8-propyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 7-(2-oxo-2-phenylethoxy)-8-propyl-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164240279
• PubChem CID: 982311

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.687048
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9362574
• LogD (pH = 7.4): 4.9362574
• Log P: 4.9362574
• Molar Refractivity: 103.5946 cm^3
• Polarizability: 39.942284 Å^3
• Polar Surface Area: 52.6 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds