3-(2H-1,3-benzodioxol-5-yl)-6-chloro-2H-chromen-2-one

• ChemBase ID: 180896
• Molecular Formular: C16H9ClO4
• Molecular Mass: 300.69326
• Monoisotopic Mass: 300.01893645
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)Cl)c1cc2c(OCO2)cc1
• Canonical SMILES: Clc1ccc2c(c1)cc(c(=O)o2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H9ClO4/c17-11-2-4-13-10(5-11)6-12(16(18)21-13)9-1-3-14-15(7-9)20-8-19-14/h1-7H,8H2
• InChIKey: YWTFKYJPTGAJNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-6-chloro-2H-chromen-2-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-6-chlorochromen-2-one

Database IDs

• PubChem SID: 164236806
• PubChem CID: 927547

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6787255
• LogD (pH = 7.4): 3.6787255
• Log P: 3.6787255
• Molar Refractivity: 76.5724 cm^3
• Polarizability: 29.711575 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds