7-methyl-9-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 187481
• Molecular Formular: C22H20O3
• Molecular Mass: 332.3924
• Monoisotopic Mass: 332.1412445
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC/C=C/c1ccccc1)C
• Canonical SMILES: Cc1cc(OC/C=C/c2ccccc2)c2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C22H20O3/c1-15-13-19(24-12-6-9-16-7-3-2-4-8-16)21-17-10-5-11-18(17)22(23)25-20(21)14-15/h2-4,6-9,13-14H,5,10-12H2,1H3/b9-6+
• InChIKey: HRNDRAPGWALRNN-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-9-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 7-methyl-9-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164243391
• PubChem CID: 1583756

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1492863
• LogD (pH = 7.4): 5.1492863
• Log P: 5.1492863
• Molar Refractivity: 99.4221 cm^3
• Polarizability: 37.899647 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds