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

• ChemBase ID: 183817
• Molecular Formular: C17H10BrClO5
• Molecular Mass: 409.6153
• Monoisotopic Mass: 407.9400131
• SMILES: c1(c(c(=O)c2c(o1)ccc(c2)Cl)O)c1c2c(cc(c1)Br)COCO2
• Canonical SMILES: Clc1ccc2c(c1)c(=O)c(c(o2)c1cc(Br)cc2c1OCOC2)O
• InChI: InChI=1S/C17H10BrClO5/c18-9-3-8-6-22-7-23-16(8)12(4-9)17-15(21)14(20)11-5-10(19)1-2-13(11)24-17/h1-5,21H,6-7H2
• InChIKey: MCOCUELRXXWEDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239727
• PubChem CID: 984032

CALCULATED PROPERTIES

• Acid pKa: 8.125758
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.749013
• LogD (pH = 7.4): 3.6752338
• Log P: 3.7500396
• Molar Refractivity: 92.237 cm^3
• Polarizability: 35.029953 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