methyl 5-[({8-chloro-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylate

• ChemBase ID: 188041
• Molecular Formular: C19H15ClO6
• Molecular Mass: 374.7718
• Monoisotopic Mass: 374.05571588
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)Cl)OCc1oc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(o1)COc1cc2oc(=O)c3c(c2cc1Cl)CCC3
• InChI: InChI=1S/C19H15ClO6/c1-23-19(22)15-6-5-10(25-15)9-24-17-8-16-13(7-14(17)20)11-3-2-4-12(11)18(21)26-16/h5-8H,2-4,9H2,1H3
• InChIKey: DDZOTINEWSUWIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[({8-chloro-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylate
• IUPAC Traditional name: methyl 5-[({8-chloro-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)methyl]furan-2-carboxylate

Database IDs

• PubChem SID: 164243951
• PubChem CID: 3732689

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6137187
• LogD (pH = 7.4): 3.6137187
• Log P: 3.6137187
• Molar Refractivity: 93.1608 cm^3
• Polarizability: 35.888096 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds