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

C20H19F3O4 — CID 91719143

IUPAC1-O-pentyl 2-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
SMILESCCCCCOC(=O)c1ccccc1C(=O)OCc1cc(F)c(F)cc1F
InChIInChI=1S/C20H19F3O4/c1-2-3-6-9-26-19(24)14-7-4-5-8-15(14)20(25)27-12-13-10-17(22)18(23)11-16(13)21/h4-5,7-8,10-11H,2-3,6,9,12H2,1H3
InChIKeyUEFHFVYGPCHOSJ-UHFFFAOYSA-N
MW380.36 g/mol
LogP4.81
Rot. Bonds8

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

1-O-pentyl 2-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate (PubChem CID 91719143) has the molecular formula C20H19F3O4 and a molecular weight of 380.36 g/mol. Its IUPAC name is 1-O-pentyl 2-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-pentyl 2-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
PubChem CID91719143
Molecular FormulaC20H19F3O4
Molecular Weight380.36 g/mol
Exact Mass380.12
IUPAC Name1-O-pentyl 2-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
SMILESCCCCCOC(=O)c1ccccc1C(=O)OCc1cc(F)c(F)cc1F
InChIInChI=1S/C20H19F3O4/c1-2-3-6-9-26-19(24)14-7-4-5-8-15(14)20(25)27-12-13-10-17(22)18(23)11-16(13)21/h4-5,7-8,10-11H,2-3,6,9,12H2,1H3
InChIKeyUEFHFVYGPCHOSJ-UHFFFAOYSA-N
XLogP4.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 54.81
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

1-O-hexyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate
CID 91723988
1-O-heptyl 4-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,4-dicarboxylate
CID 91719148
2-O-[(3,4-difluorophenyl)methyl] 1-O-tetradecyl benzene-1,2-dicarboxylate
CID 91720074
1-O-hexyl 2-O-[(3,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
CID 91720130
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
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
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

Frequently Asked Questions

What is the IUPAC name of 1-O-pentyl 2-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-pentyl 2-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate (CID 91719143) is 1-O-pentyl 2-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-pentyl 2-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-pentyl 2-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate is CCCCCOC(=O)c1ccccc1C(=O)OCc1cc(F)c(F)cc1F.
What is the InChIKey of 1-O-pentyl 2-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate?
The InChIKey is UEFHFVYGPCHOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O4/c1-2-3-6-9-26-19(24)14-7-4-5-8-15(14)20(25)27-12-13-10-17(22)18(23)11-16(13)21/h4-5,7-8,10-11H,2-3,6,9,12H2,1H3.
What are the key properties of 1-O-pentyl 2-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate?
1-O-pentyl 2-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate has a molecular weight of 380.36 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-pentyl 2-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 91719143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).