6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-chromen-2-one

• ChemBase ID: 188187
• Molecular Formular: C17H11ClO4
• Molecular Mass: 314.71984
• Monoisotopic Mass: 314.03458651
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)Cl)c1cc2c(OCCO2)cc1
• Canonical SMILES: Clc1ccc2c(c1)cc(c(=O)o2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H11ClO4/c18-12-2-4-14-11(7-12)8-13(17(19)22-14)10-1-3-15-16(9-10)21-6-5-20-15/h1-4,7-9H,5-6H2
• InChIKey: JIDQDGMCFIISKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-chromen-2-one
• IUPAC Traditional name: 6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)chromen-2-one

Database IDs

• PubChem SID: 164244097
• PubChem CID: 933744

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5686245
• LogD (pH = 7.4): 3.5686245
• Log P: 3.5686245
• Molar Refractivity: 81.7629 cm^3
• Polarizability: 31.54818 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds