7-[(4-methoxyphenyl)methoxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 186271
• Molecular Formular: C20H18O4
• Molecular Mass: 322.35452
• Monoisotopic Mass: 322.12050906
• SMILES: c1(=O)c2c(c3c(o1)cc(OCc1ccc(cc1)OC)cc3)CCC2
• Canonical SMILES: COc1ccc(cc1)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C20H18O4/c1-22-14-7-5-13(6-8-14)12-23-15-9-10-17-16-3-2-4-18(16)20(21)24-19(17)11-15/h5-11H,2-4,12H2,1H3
• InChIKey: RABIQKHZRFLLCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-methoxyphenyl)methoxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 7-[(4-methoxyphenyl)methoxy]-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164242181
• PubChem CID: 741840

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.868278
• LogD (pH = 7.4): 3.868278
• Log P: 3.868278
• Molar Refractivity: 90.5255 cm^3
• Polarizability: 35.114674 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds