5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-tridecyl pentanedioate

C25H37BrF2O4 — CID 91708997

IUPAC5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-tridecyl pentanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCCC(=O)OCc1c(F)cc(Br)cc1F
InChIInChI=1S/C25H37BrF2O4/c1-2-3-4-5-6-7-8-9-10-11-12-16-31-24(29)14-13-15-25(30)32-19-21-22(27)17-20(26)18-23(21)28/h17-18H,2-16,19H2,1H3
InChIKeyWGSZSXKVWOJIRD-UHFFFAOYSA-N
MW519.47 g/mol
LogP7.80
Rot. Bonds18

About 5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-tridecyl pentanedioate

5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-tridecyl pentanedioate (PubChem CID 91708997) has the molecular formula C25H37BrF2O4 and a molecular weight of 519.47 g/mol. Its IUPAC name is 5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-tridecyl pentanedioate.

Molecular Properties

Compound Name5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-tridecyl pentanedioate
PubChem CID91708997
Molecular FormulaC25H37BrF2O4
Molecular Weight519.47 g/mol
Exact Mass518.18
IUPAC Name5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-tridecyl pentanedioate
SMILESCCCCCCCCCCCCCOC(=O)CCCC(=O)OCc1c(F)cc(Br)cc1F
InChIInChI=1S/C25H37BrF2O4/c1-2-3-4-5-6-7-8-9-10-11-12-16-31-24(29)14-13-15-25(30)32-19-21-22(27)17-20(26)18-23(21)28/h17-18H,2-16,19H2,1H3
InChIKeyWGSZSXKVWOJIRD-UHFFFAOYSA-N
XLogP7.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.47
LogP ≤ 57.80
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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Related Compounds

5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-nonyl pentanedioate
CID 91708993
1-O-heptyl 5-O-[(2,3,4,5,6-pentafluorophenyl)methyl] pentanedioate
CID 91727539
1-O-hexyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate
CID 91719069
1-O-nonyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate
CID 91708118
1-O-hexadecyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate
CID 91708125
10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 1-O-tetradecyl decanedioate
CID 91743947
1-O-heptyl 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] decanedioate
CID 91727752
1-O-nonyl 10-O-[(2,3,6-trifluorophenyl)methyl] decanedioate
CID 91719171
1-O-pentyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate
CID 91719068
1-O-decyl 5-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate
CID 91707128
1-O-tetradecyl 4-O-[(2,3,6-trifluorophenyl)methyl] butanedioate
CID 91719042
5-O-[(4-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708472

Frequently Asked Questions

What is the IUPAC name of 5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-tridecyl pentanedioate?
The IUPAC name of 5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-tridecyl pentanedioate (CID 91708997) is 5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-tridecyl pentanedioate.
What is the SMILES notation for 5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-tridecyl pentanedioate?
The canonical SMILES for 5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-tridecyl pentanedioate is CCCCCCCCCCCCCOC(=O)CCCC(=O)OCc1c(F)cc(Br)cc1F.
What is the InChIKey of 5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-tridecyl pentanedioate?
The InChIKey is WGSZSXKVWOJIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37BrF2O4/c1-2-3-4-5-6-7-8-9-10-11-12-16-31-24(29)14-13-15-25(30)32-19-21-22(27)17-20(26)18-23(21)28/h17-18H,2-16,19H2,1H3.
What are the key properties of 5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-tridecyl pentanedioate?
5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-tridecyl pentanedioate has a molecular weight of 519.47 g/mol, XLogP of 7.80, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-tridecyl pentanedioate is sourced from PubChem (CID 91708997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).