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

• ChemBase ID: 211589
• Molecular Formular: C27H19ClO7
• Molecular Mass: 490.88856
• Monoisotopic Mass: 490.08193063
• SMILES: c1(c2c(=O)oc3c(c2)ccc(c3)OCc2c(Cl)cccc2)c2c(c(c(cc2)OC)OC)oc(=O)c1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)cc2c1cc2ccc(cc2oc1=O)OCc1ccccc1Cl
• InChI: InChI=1S/C27H19ClO7/c1-31-22-10-9-18-19(13-24(29)35-25(18)26(22)32-2)20-11-15-7-8-17(12-23(15)34-27(20)30)33-14-16-5-3-4-6-21(16)28/h3-13H,14H2,1-2H3
• InChIKey: HDZKFJKXYATOJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267499
• PubChem CID: 4838669

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.764305
• LogD (pH = 7.4): 4.764305
• Log P: 4.764305
• Molar Refractivity: 129.5391 cm^3
• Polarizability: 49.707653 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