methyl 4-[({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)methyl]benzoate

• ChemBase ID: 187475
• Molecular Formular: C22H20O5
• Molecular Mass: 364.3912
• Monoisotopic Mass: 364.13107374
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCc1ccc(C(=O)OC)cc1)CCC3
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C22H20O5/c1-13-19(26-12-14-6-8-15(9-7-14)21(23)25-2)11-10-17-16-4-3-5-18(16)22(24)27-20(13)17/h6-11H,3-5,12H2,1-2H3
• InChIKey: LVEGUKGJXACEET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)methyl]benzoate
• IUPAC Traditional name: methyl 4-[({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)methyl]benzoate

Database IDs

• PubChem SID: 164243385
• PubChem CID: 2789365

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5428476
• LogD (pH = 7.4): 4.5428476
• Log P: 4.5428476
• Molar Refractivity: 101.1288 cm^3
• Polarizability: 38.787292 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds