7-[(1-oxo-1-phenylpropan-2-yl)oxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 186471
• Molecular Formular: C21H18O4
• Molecular Mass: 334.36522
• Monoisotopic Mass: 334.12050906
• SMILES: c1(=O)c2c(c3c(o1)cc(O[C@H](C(=O)c1ccccc1)C)cc3)CCC2
• Canonical SMILES: C[C@@H](C(=O)c1ccccc1)Oc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C21H18O4/c1-13(20(22)14-6-3-2-4-7-14)24-15-10-11-17-16-8-5-9-18(16)21(23)25-19(17)12-15/h2-4,6-7,10-13H,5,8-9H2,1H3/t13-/m0/s1
• InChIKey: DLBQSKMMKHAKHC-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(1-oxo-1-phenylpropan-2-yl)oxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 7-[(1-oxo-1-phenylpropan-2-yl)oxy]-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164242381
• PubChem CID: 675243

CALCULATED PROPERTIES

• Acid pKa: 16.937521
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.102463
• LogD (pH = 7.4): 4.102463
• Log P: 4.102463
• Molar Refractivity: 93.8453 cm^3
• Polarizability: 36.33573 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds