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

• ChemBase ID: 187008
• Molecular Formular: C21H17ClO4
• Molecular Mass: 368.81028
• Monoisotopic Mass: 368.0815367
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)c1ccc(cc1)Cl)C
• Canonical SMILES: Cc1cc(OCC(=O)c2ccc(cc2)Cl)c2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C21H17ClO4/c1-12-9-18(25-11-17(23)13-5-7-14(22)8-6-13)20-15-3-2-4-16(15)21(24)26-19(20)10-12/h5-10H,2-4,11H2,1H3
• InChIKey: NUJLTJRZAZGPHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242918
• PubChem CID: 986539

CALCULATED PROPERTIES

• Acid pKa: 16.62706
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6511645
• LogD (pH = 7.4): 4.6511645
• Log P: 4.6511645
• Molar Refractivity: 99.1974 cm^3
• Polarizability: 38.14267 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