4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-methoxybenzoate

• ChemBase ID: 189787
• Molecular Formular: C20H16O5
• Molecular Mass: 336.33804
• Monoisotopic Mass: 336.09977361
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)c1c(OC)cccc1)cc3)CCC2
• Canonical SMILES: COc1ccccc1C(=O)Oc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C20H16O5/c1-23-17-8-3-2-5-16(17)20(22)24-12-9-10-14-13-6-4-7-15(13)19(21)25-18(14)11-12/h2-3,5,8-11H,4,6-7H2,1H3
• InChIKey: XUVYRLDIIKRTEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-methoxybenzoate
• IUPAC Traditional name: 4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 2-methoxybenzoate

Database IDs

• PubChem SID: 164245697
• PubChem CID: 718326

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9629116
• LogD (pH = 7.4): 3.9629116
• Log P: 3.9629116
• Molar Refractivity: 91.2526 cm^3
• Polarizability: 35.1701 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds