8-chloro-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 4-methoxybenzoate

• ChemBase ID: 193834
• Molecular Formular: C20H15ClO5
• Molecular Mass: 370.7831
• Monoisotopic Mass: 370.06080126
• SMILES: c12c3c(oc(=O)c1CCC2)cc(OC(=O)c1ccc(cc1)OC)c(c3)Cl
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3
• InChI: InChI=1S/C20H15ClO5/c1-24-12-7-5-11(6-8-12)19(22)26-18-10-17-15(9-16(18)21)13-3-2-4-14(13)20(23)25-17/h5-10H,2-4H2,1H3
• InChIKey: QKUIZRFMIBADCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 4-methoxybenzoate
• IUPAC Traditional name: 8-chloro-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 4-methoxybenzoate

Database IDs

• PubChem SID: 164249744
• PubChem CID: 1796373

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5669565
• LogD (pH = 7.4): 4.5669565
• Log P: 4.5669565
• Molar Refractivity: 96.0574 cm^3
• Polarizability: 37.08553 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds