6-chloro-2-(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)-3-hydroxy-4H-chromen-4-one

• ChemBase ID: 195699
• Molecular Formular: C17H10Cl2O5
• Molecular Mass: 365.1643
• Monoisotopic Mass: 363.99052878
• SMILES: c1(c(c(=O)c2c(o1)ccc(c2)Cl)O)c1c2c(cc(c1)Cl)COCO2
• Canonical SMILES: Clc1ccc2c(c1)c(=O)c(c(o2)c1cc(Cl)cc2c1OCOC2)O
• InChI: InChI=1S/C17H10Cl2O5/c18-9-1-2-13-11(4-9)14(20)15(21)17(24-13)12-5-10(19)3-8-6-22-7-23-16(8)12/h1-5,21H,6-7H2
• InChIKey: FHSZMNSVPZALDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)-3-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 6-chloro-2-(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)-3-hydroxychromen-4-one

Database IDs

• PubChem SID: 164251609
• PubChem CID: 1285276

CALCULATED PROPERTIES

• Acid pKa: 8.110155
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5842676
• LogD (pH = 7.4): 3.5080194
• Log P: 3.5853317
• Molar Refractivity: 89.419 cm^3
• Polarizability: 34.04712 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds