1-O-hexyl 2-O-[(3,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate

C21H21F3O4 — CID 91720130

IUPAC1-O-hexyl 2-O-[(3,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)c1ccccc1C(=O)OCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H21F3O4/c1-2-3-4-7-10-27-20(25)15-8-5-6-9-16(15)21(26)28-13-14-11-17(22)19(24)18(23)12-14/h5-6,8-9,11-12H,2-4,7,10,13H2,1H3
InChIKeyULBJFEIEWGNKLU-UHFFFAOYSA-N
MW394.39 g/mol
LogP5.20
Rot. Bonds9

About 1-O-hexyl 2-O-[(3,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate

1-O-hexyl 2-O-[(3,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate (PubChem CID 91720130) has the molecular formula C21H21F3O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is 1-O-hexyl 2-O-[(3,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-hexyl 2-O-[(3,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
PubChem CID91720130
Molecular FormulaC21H21F3O4
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC Name1-O-hexyl 2-O-[(3,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)c1ccccc1C(=O)OCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H21F3O4/c1-2-3-4-7-10-27-20(25)15-8-5-6-9-16(15)21(26)28-13-14-11-17(22)19(24)18(23)12-14/h5-6,8-9,11-12H,2-4,7,10,13H2,1H3
InChIKeyULBJFEIEWGNKLU-UHFFFAOYSA-N
XLogP5.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.39
LogP ≤ 55.20
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_2', 'substructure': 'N/A'}

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Related Compounds

2-O-[(3,4-difluorophenyl)methyl] 1-O-tetradecyl benzene-1,2-dicarboxylate
CID 91720074
1-O-hexyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate
CID 91723988
1-O-heptyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
CID 91719153
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
tridecyl 2-fluorobenzoate
CID 579690
1-O-pentyl 2-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
CID 91719143

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 2-O-[(3,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-hexyl 2-O-[(3,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate (CID 91720130) is 1-O-hexyl 2-O-[(3,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-hexyl 2-O-[(3,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-hexyl 2-O-[(3,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate is CCCCCCOC(=O)c1ccccc1C(=O)OCc1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-O-hexyl 2-O-[(3,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate?
The InChIKey is ULBJFEIEWGNKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O4/c1-2-3-4-7-10-27-20(25)15-8-5-6-9-16(15)21(26)28-13-14-11-17(22)19(24)18(23)12-14/h5-6,8-9,11-12H,2-4,7,10,13H2,1H3.
What are the key properties of 1-O-hexyl 2-O-[(3,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate?
1-O-hexyl 2-O-[(3,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate has a molecular weight of 394.39 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 2-O-[(3,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).