1-O-dodecyl 4-O-[(2,4,5-trifluorophenyl)methyl] butanedioate

C23H33F3O4 — CID 91719015

IUPAC1-O-dodecyl 4-O-[(2,4,5-trifluorophenyl)methyl] butanedioate
SMILESCCCCCCCCCCCCOC(=O)CCC(=O)OCc1cc(F)c(F)cc1F
InChIInChI=1S/C23H33F3O4/c1-2-3-4-5-6-7-8-9-10-11-14-29-22(27)12-13-23(28)30-17-18-15-20(25)21(26)16-19(18)24/h15-16H,2-14,17H2,1H3
InChIKeyAXSBIZZIKJBENZ-UHFFFAOYSA-N
MW430.51 g/mol
LogP6.39
Rot. Bonds16

About 1-O-dodecyl 4-O-[(2,4,5-trifluorophenyl)methyl] butanedioate

1-O-dodecyl 4-O-[(2,4,5-trifluorophenyl)methyl] butanedioate (PubChem CID 91719015) has the molecular formula C23H33F3O4 and a molecular weight of 430.51 g/mol. Its IUPAC name is 1-O-dodecyl 4-O-[(2,4,5-trifluorophenyl)methyl] butanedioate.

Molecular Properties

Compound Name1-O-dodecyl 4-O-[(2,4,5-trifluorophenyl)methyl] butanedioate
PubChem CID91719015
Molecular FormulaC23H33F3O4
Molecular Weight430.51 g/mol
Exact Mass430.23
IUPAC Name1-O-dodecyl 4-O-[(2,4,5-trifluorophenyl)methyl] butanedioate
SMILESCCCCCCCCCCCCOC(=O)CCC(=O)OCc1cc(F)c(F)cc1F
InChIInChI=1S/C23H33F3O4/c1-2-3-4-5-6-7-8-9-10-11-14-29-22(27)12-13-23(28)30-17-18-15-20(25)21(26)16-19(18)24/h15-16H,2-14,17H2,1H3
InChIKeyAXSBIZZIKJBENZ-UHFFFAOYSA-N
XLogP6.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-O-[(2,4,5-trifluorophenyl)methyl] 1-O-undecyl butanedioate
CID 91719014
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
4-O-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate
CID 91712941
10-O-[(2,5-difluorophenyl)methyl] 1-O-pentyl decanedioate
CID 91713092
1-O-heptyl 4-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,4-dicarboxylate
CID 91719148
4-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-hexyl butanedioate
CID 91702628
1-O-butyl 4-O-[(2,5-difluorophenyl)methyl] butanedioate
CID 91702376
1-O-pentyl 2-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
CID 91719143
1-O-hexyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate
CID 91719069
1-O-tetradecyl 4-O-[(2,3,6-trifluorophenyl)methyl] butanedioate
CID 91719042
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 4-O-[(2,4,5-trifluorophenyl)methyl] butanedioate?
The IUPAC name of 1-O-dodecyl 4-O-[(2,4,5-trifluorophenyl)methyl] butanedioate (CID 91719015) is 1-O-dodecyl 4-O-[(2,4,5-trifluorophenyl)methyl] butanedioate.
What is the SMILES notation for 1-O-dodecyl 4-O-[(2,4,5-trifluorophenyl)methyl] butanedioate?
The canonical SMILES for 1-O-dodecyl 4-O-[(2,4,5-trifluorophenyl)methyl] butanedioate is CCCCCCCCCCCCOC(=O)CCC(=O)OCc1cc(F)c(F)cc1F.
What is the InChIKey of 1-O-dodecyl 4-O-[(2,4,5-trifluorophenyl)methyl] butanedioate?
The InChIKey is AXSBIZZIKJBENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3O4/c1-2-3-4-5-6-7-8-9-10-11-14-29-22(27)12-13-23(28)30-17-18-15-20(25)21(26)16-19(18)24/h15-16H,2-14,17H2,1H3.
What are the key properties of 1-O-dodecyl 4-O-[(2,4,5-trifluorophenyl)methyl] butanedioate?
1-O-dodecyl 4-O-[(2,4,5-trifluorophenyl)methyl] butanedioate has a molecular weight of 430.51 g/mol, XLogP of 6.39, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 4-O-[(2,4,5-trifluorophenyl)methyl] butanedioate is sourced from PubChem (CID 91719015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).