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

• ChemBase ID: 205864
• Molecular Formular: C20H10Cl2O6
• Molecular Mass: 417.1958
• Monoisotopic Mass: 415.9854434
• SMILES: c1(c2c3c(oc(=O)c2)cc(OC(=O)C)cc3)c(=O)oc2c(c1)cc(cc2Cl)Cl
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)oc(=O)cc2c1cc2cc(Cl)cc(c2oc1=O)Cl
• InChI: InChI=1S/C20H10Cl2O6/c1-9(23)26-12-2-3-13-14(8-18(24)27-17(13)7-12)15-5-10-4-11(21)6-16(22)19(10)28-20(15)25/h2-8H,1H3
• InChIKey: QNQJEDNPYSIAHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261774
• PubChem CID: 1775179

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7241514
• LogD (pH = 7.4): 3.7241514
• Log P: 3.7241514
• Molar Refractivity: 101.4741 cm^3
• Polarizability: 38.97534 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