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

• ChemBase ID: 208902
• Molecular Formular: C17H11ClO5
• Molecular Mass: 330.71924
• Monoisotopic Mass: 330.02950113
• SMILES: c1(c(c(=O)c2c(o1)ccc(c2)Cl)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: Clc1ccc2c(c1)c(=O)c(c(o2)c1ccc2c(c1)OCCO2)O
• InChI: InChI=1S/C17H11ClO5/c18-10-2-4-12-11(8-10)15(19)16(20)17(23-12)9-1-3-13-14(7-9)22-6-5-21-13/h1-4,7-8,20H,5-6H2
• InChIKey: CTMYANZNRFDXJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264812
• PubChem CID: 928633

CALCULATED PROPERTIES

• Acid pKa: 8.624664
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8374124
• LogD (pH = 7.4): 2.8125987
• Log P: 2.837738
• Molar Refractivity: 84.7008 cm^3
• Polarizability: 32.112614 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Rare Derivatives of Natural Compounds