2-(6-bromo-2,4-dihydro-1,3-benzodioxin-8-yl)-3-hydroxy-7-methyl-4H-chromen-4-one

• ChemBase ID: 184339
• Molecular Formular: C18H13BrO5
• Molecular Mass: 389.19682
• Monoisotopic Mass: 387.99463552
• SMILES: c1(c(c(=O)c2c(o1)cc(cc2)C)O)c1c2c(cc(c1)Br)COCO2
• Canonical SMILES: Brc1cc2COCOc2c(c1)c1oc2cc(C)ccc2c(=O)c1O
• InChI: InChI=1S/C18H13BrO5/c1-9-2-3-12-14(4-9)24-18(16(21)15(12)20)13-6-11(19)5-10-7-22-8-23-17(10)13/h2-6,21H,7-8H2,1H3
• InChIKey: FTQYVFFJBVGEDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-bromo-2,4-dihydro-1,3-benzodioxin-8-yl)-3-hydroxy-7-methyl-4H-chromen-4-one
• IUPAC Traditional name: 2-(6-bromo-2,4-dihydro-1,3-benzodioxin-8-yl)-3-hydroxy-7-methylchromen-4-one

Database IDs

• PubChem SID: 164240249
• PubChem CID: 1779157

CALCULATED PROPERTIES

• Acid pKa: 8.553205
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6590323
• LogD (pH = 7.4): 3.6299303
• Log P: 3.6594162
• Molar Refractivity: 92.4734 cm^3
• Polarizability: 34.819836 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