4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl benzoate

• ChemBase ID: 191804
• Molecular Formular: C19H14O4
• Molecular Mass: 306.31206
• Monoisotopic Mass: 306.08920893
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)c1ccccc1)cc3)CCC2
• Canonical SMILES: O=C(c1ccccc1)Oc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C19H14O4/c20-18(12-5-2-1-3-6-12)22-13-9-10-15-14-7-4-8-16(14)19(21)23-17(15)11-13/h1-3,5-6,9-11H,4,7-8H2
• InChIKey: GZPDVRJCPPBBSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247714
• PubChem CID: 682188

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.120583
• LogD (pH = 7.4): 4.120583
• Log P: 4.120583
• Molar Refractivity: 84.7894 cm^3
• Polarizability: 32.641544 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds