CAS 28772-56-7|Broprodifacoum|bromadiolone|Bromadiolone|3-{3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl}-4-hydroxy-2H-chromen-2-one|Bromatrol|Bromodiolone|Maki|3-[α-[p-(p-Bromophenyl)-β-hy...

General Information

Structure

Molecular Formula

C₃₀H₂₃BrO₄

Molecular Mass

527.40522

Exact Mass

526.07797122

Charge

InChI

InChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32-33H,18H2

InChIKey

OWNRRUFOJXFKCU-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc(cc1)c1ccc(cc1)C(CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1)O

Isomeric Smiles

Brc1ccc(cc1)c1ccc(cc1)C(O)CC(c1c(O)c2ccccc2oc1=O)c1ccccc1

Calculated Properties

JChem

Acid pKa

6.4876575

H Acceptors

H Donor

LogD (pH = 5.5)

6.4564

LogD (pH = 7.4)

5.541611

Log P

6.498863

Molar Refractivity

140.6141

Polarizability

55.22229

Polar Surface Area

66.76

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

BroprodifacoumBromadioloneBromatrolBromodioloneMaki3-[α-[p-(p-Bromophenyl)-β-hydroxyphenethyl]benzyl]-4-hydroxycoumarin溴敌隆溴敌鼠Bromadiolon3-[3-(4'-Bromo[1,1'-biphenyl]-4-yl)-3-hydroxy-1-phenylpropyl]-4-hydroxy-2H-1-benzopyran-2-oneRobanHemus AB

IUPAC Traditional name

bromadiolone

IUPAC name

3-{3-[4-(4-bromophenyl)phenyl]-3-hydroxy-1-phenylpropyl}-4-hydroxy-2H-chromen-2-one

Names and Identifiers

Registration numbers

CHEMBL

1165553

Wikipedia Title

Bromadiolone

Chemspider ID

10606098