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

• ChemBase ID: 193342
• Molecular Formular: C21H18O5
• Molecular Mass: 350.36462
• Monoisotopic Mass: 350.11542368
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)c1ccc(cc1)OC)CCC3
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C21H18O5/c1-12-18(25-20(22)13-6-8-14(24-2)9-7-13)11-10-16-15-4-3-5-17(15)21(23)26-19(12)16/h6-11H,3-5H2,1-2H3
• InChIKey: QMPGKIIAJBZQJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 4-methoxybenzoate
• IUPAC Traditional name: 6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 4-methoxybenzoate

Database IDs

• PubChem SID: 164249252
• PubChem CID: 1795897

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.476333
• LogD (pH = 7.4): 4.476333
• Log P: 4.476333
• Molar Refractivity: 96.2938 cm^3
• Polarizability: 36.93198 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