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

C21H29BrF2O4 — CID 91708993

IUPAC5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-nonyl pentanedioate
SMILESCCCCCCCCCOC(=O)CCCC(=O)OCc1c(F)cc(Br)cc1F
InChIInChI=1S/C21H29BrF2O4/c1-2-3-4-5-6-7-8-12-27-20(25)10-9-11-21(26)28-15-17-18(23)13-16(22)14-19(17)24/h13-14H,2-12,15H2,1H3
InChIKeyXUXSSZODEZAHQB-UHFFFAOYSA-N
MW463.36 g/mol
LogP6.23
Rot. Bonds14

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

5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-nonyl pentanedioate (PubChem CID 91708993) has the molecular formula C21H29BrF2O4 and a molecular weight of 463.36 g/mol. Its IUPAC name is 5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-nonyl pentanedioate.

Molecular Properties

Compound Name5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-nonyl pentanedioate
PubChem CID91708993
Molecular FormulaC21H29BrF2O4
Molecular Weight463.36 g/mol
Exact Mass462.12
IUPAC Name5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-nonyl pentanedioate
SMILESCCCCCCCCCOC(=O)CCCC(=O)OCc1c(F)cc(Br)cc1F
InChIInChI=1S/C21H29BrF2O4/c1-2-3-4-5-6-7-8-12-27-20(25)10-9-11-21(26)28-15-17-18(23)13-16(22)14-19(17)24/h13-14H,2-12,15H2,1H3
InChIKeyXUXSSZODEZAHQB-UHFFFAOYSA-N
XLogP6.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.36
LogP ≤ 56.23
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-tridecyl pentanedioate
CID 91708997
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-nonyl pentanedioate?
The IUPAC name of 5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-nonyl pentanedioate (CID 91708993) is 5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-nonyl pentanedioate.
What is the SMILES notation for 5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-nonyl pentanedioate?
The canonical SMILES for 5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-nonyl pentanedioate is CCCCCCCCCOC(=O)CCCC(=O)OCc1c(F)cc(Br)cc1F.
What is the InChIKey of 5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-nonyl pentanedioate?
The InChIKey is XUXSSZODEZAHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrF2O4/c1-2-3-4-5-6-7-8-12-27-20(25)10-9-11-21(26)28-15-17-18(23)13-16(22)14-19(17)24/h13-14H,2-12,15H2,1H3.
What are the key properties of 5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-nonyl pentanedioate?
5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-nonyl pentanedioate has a molecular weight of 463.36 g/mol, XLogP of 6.23, 14 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-nonyl pentanedioate is sourced from PubChem (CID 91708993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).