6,7-dimethoxy-1-(trichloromethyl)-3,4-dihydro-1H-2-benzopyran-3-one

• ChemBase ID: 183741
• Molecular Formular: C12H11Cl3O4
• Molecular Mass: 325.57234
• Monoisotopic Mass: 323.97229187
• SMILES: c12C(C(Cl)(Cl)Cl)OC(=O)Cc1cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CC(=O)OC2C(Cl)(Cl)Cl
• InChI: InChI=1S/C12H11Cl3O4/c1-17-8-3-6-4-10(16)19-11(12(13,14)15)7(6)5-9(8)18-2/h3,5,11H,4H2,1-2H3
• InChIKey: CNWFLZBUBYSPCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1-(trichloromethyl)-3,4-dihydro-1H-2-benzopyran-3-one
• IUPAC Traditional name: 6,7-dimethoxy-1-(trichloromethyl)-1,4-dihydro-2-benzopyran-3-one

Database IDs

• PubChem SID: 164239651
• PubChem CID: 2865908

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.827696
• LogD (pH = 7.4): 2.827696
• Log P: 2.827696
• Molar Refractivity: 73.2404 cm^3
• Polarizability: 28.506826 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds