9-[(4-ethenylphenyl)methoxy]-7-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 191564
• Molecular Formular: C22H20O3
• Molecular Mass: 332.3924
• Monoisotopic Mass: 332.1412445
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCc1ccc(C=C)cc1)C
• Canonical SMILES: C=Cc1ccc(cc1)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C22H20O3/c1-3-15-7-9-16(10-8-15)13-24-19-11-14(2)12-20-21(19)17-5-4-6-18(17)22(23)25-20/h3,7-12H,1,4-6,13H2,2H3
• InChIKey: YHROTRNOIVWLAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(4-ethenylphenyl)methoxy]-7-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 9-[(4-ethenylphenyl)methoxy]-7-methyl-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164247474
• PubChem CID: 854116

CALCULATED PROPERTIES

• Log P: 5.276073
• Molar Refractivity: 98.7898 cm^3
• Polarizability: 37.89335 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.276073
• LogD (pH = 7.4): 5.276073

PROPERTIES

Product Information

• Description: Rotamers (6:1)
• Classification: Derivatives & analogs of Natural Compounds