4-(6,8-dichloro-2-oxo-2H-chromen-3-yl)-8-methyl-2-oxo-2H-chromen-7-yl acetate

• ChemBase ID: 205233
• Molecular Formular: C21H12Cl2O6
• Molecular Mass: 431.22238
• Monoisotopic Mass: 430.00109346
• SMILES: c1(c2c(=O)oc3c(c2)cc(cc3Cl)Cl)c2c(c(c(OC(=O)C)cc2)C)oc(=O)c1
• Canonical SMILES: CC(=O)Oc1ccc2c(c1C)oc(=O)cc2c1cc2cc(Cl)cc(c2oc1=O)Cl
• InChI: InChI=1S/C21H12Cl2O6/c1-9-17(27-10(2)24)4-3-13-14(8-18(25)28-19(9)13)15-6-11-5-12(22)7-16(23)20(11)29-21(15)26/h3-8H,1-2H3
• InChIKey: GRDFOTFWUIDRIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6,8-dichloro-2-oxo-2H-chromen-3-yl)-8-methyl-2-oxo-2H-chromen-7-yl acetate
• IUPAC Traditional name: 4-(6,8-dichloro-2-oxochromen-3-yl)-8-methyl-2-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164261143
• PubChem CID: 1772376

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2375727
• LogD (pH = 7.4): 4.2375727
• Log P: 4.2375727
• Molar Refractivity: 106.5153 cm^3
• Polarizability: 40.73084 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds