bis[(4-bromo-2,6-difluorophenyl)methyl] decanedioate

C24H24Br2F4O4 — CID 91729085

IUPACbis[(4-bromo-2,6-difluorophenyl)methyl] decanedioate
SMILESO=C(CCCCCCCCC(=O)OCc1c(F)cc(Br)cc1F)OCc1c(F)cc(Br)cc1F
InChIInChI=1S/C24H24Br2F4O4/c25-15-9-19(27)17(20(28)10-15)13-33-23(31)7-5-3-1-2-4-6-8-24(32)34-14-18-21(29)11-16(26)12-22(18)30/h9-12H,1-8,13-14H2
InChIKeyURITZRQRAGWNAZ-UHFFFAOYSA-N
MW612.25 g/mol
LogP7.68
Rot. Bonds13

About bis[(4-bromo-2,6-difluorophenyl)methyl] decanedioate

bis[(4-bromo-2,6-difluorophenyl)methyl] decanedioate (PubChem CID 91729085) has the molecular formula C24H24Br2F4O4 and a molecular weight of 612.25 g/mol. Its IUPAC name is bis[(4-bromo-2,6-difluorophenyl)methyl] decanedioate.

Molecular Properties

Compound Namebis[(4-bromo-2,6-difluorophenyl)methyl] decanedioate
PubChem CID91729085
Molecular FormulaC24H24Br2F4O4
Molecular Weight612.25 g/mol
Exact Mass610.00
IUPAC Namebis[(4-bromo-2,6-difluorophenyl)methyl] decanedioate
SMILESO=C(CCCCCCCCC(=O)OCc1c(F)cc(Br)cc1F)OCc1c(F)cc(Br)cc1F
InChIInChI=1S/C24H24Br2F4O4/c25-15-9-19(27)17(20(28)10-15)13-33-23(31)7-5-3-1-2-4-6-8-24(32)34-14-18-21(29)11-16(26)12-22(18)30/h9-12H,1-8,13-14H2
InChIKeyURITZRQRAGWNAZ-UHFFFAOYSA-N
XLogP7.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.25
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(4-bromo-2,6-difluorophenyl)methyl] decanedioate?
The IUPAC name of bis[(4-bromo-2,6-difluorophenyl)methyl] decanedioate (CID 91729085) is bis[(4-bromo-2,6-difluorophenyl)methyl] decanedioate.
What is the SMILES notation for bis[(4-bromo-2,6-difluorophenyl)methyl] decanedioate?
The canonical SMILES for bis[(4-bromo-2,6-difluorophenyl)methyl] decanedioate is O=C(CCCCCCCCC(=O)OCc1c(F)cc(Br)cc1F)OCc1c(F)cc(Br)cc1F.
What is the InChIKey of bis[(4-bromo-2,6-difluorophenyl)methyl] decanedioate?
The InChIKey is URITZRQRAGWNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Br2F4O4/c25-15-9-19(27)17(20(28)10-15)13-33-23(31)7-5-3-1-2-4-6-8-24(32)34-14-18-21(29)11-16(26)12-22(18)30/h9-12H,1-8,13-14H2.
What are the key properties of bis[(4-bromo-2,6-difluorophenyl)methyl] decanedioate?
bis[(4-bromo-2,6-difluorophenyl)methyl] decanedioate has a molecular weight of 612.25 g/mol, XLogP of 7.68, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-bromo-2,6-difluorophenyl)methyl] decanedioate is sourced from PubChem (CID 91729085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).