8-chloro-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 3,4,5-trimethoxybenzoate

• ChemBase ID: 193415
• Molecular Formular: C22H19ClO7
• Molecular Mass: 430.83506
• Monoisotopic Mass: 430.08193063
• SMILES: c12c3c(oc(=O)c1CCC2)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)c(c3)Cl
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3
• InChI: InChI=1S/C22H19ClO7/c1-26-18-7-11(8-19(27-2)20(18)28-3)21(24)30-17-10-16-14(9-15(17)23)12-5-4-6-13(12)22(25)29-16/h7-10H,4-6H2,1-3H3
• InChIKey: BMPPXDGEBBYHRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 8-chloro-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164249325
• PubChem CID: 1309103

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.2516136
• LogD (pH = 7.4): 4.2516136
• Log P: 4.2516136
• Molar Refractivity: 108.9838 cm^3
• Polarizability: 42.17696 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds