3-{7-[(2,6-dichlorophenyl)methoxy]-2-oxo-2H-chromen-4-yl}-8-methoxy-2H-chromen-2-one

• ChemBase ID: 212132
• Molecular Formular: C26H16Cl2O6
• Molecular Mass: 495.30764
• Monoisotopic Mass: 494.03239359
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)cc(OCc1c(Cl)cccc1Cl)cc2
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2)OCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C26H16Cl2O6/c1-31-22-7-2-4-14-10-18(26(30)34-25(14)22)17-12-24(29)33-23-11-15(8-9-16(17)23)32-13-19-20(27)5-3-6-21(19)28/h2-12H,13H2,1H3
• InChIKey: SDVWAGHKAZKQDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{7-[(2,6-dichlorophenyl)methoxy]-2-oxo-2H-chromen-4-yl}-8-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 3-{7-[(2,6-dichlorophenyl)methoxy]-2-oxochromen-4-yl}-8-methoxychromen-2-one

Database IDs

• PubChem SID: 164268042
• PubChem CID: 4839847

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.526021
• LogD (pH = 7.4): 5.526021
• Log P: 5.526021
• Molar Refractivity: 127.8807 cm^3
• Polarizability: 49.080795 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds