1-O-heptyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate

C22H23F3O4 — CID 91719153

IUPAC1-O-heptyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccccc1C(=O)OCc1c(F)ccc(F)c1F
InChIInChI=1S/C22H23F3O4/c1-2-3-4-5-8-13-28-21(26)15-9-6-7-10-16(15)22(27)29-14-17-18(23)11-12-19(24)20(17)25/h6-7,9-12H,2-5,8,13-14H2,1H3
InChIKeyAKODANXSUACKPU-UHFFFAOYSA-N
MW408.42 g/mol
LogP5.59
Rot. Bonds10

About 1-O-heptyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate

1-O-heptyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate (PubChem CID 91719153) has the molecular formula C22H23F3O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is 1-O-heptyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-heptyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
PubChem CID91719153
Molecular FormulaC22H23F3O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name1-O-heptyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccccc1C(=O)OCc1c(F)ccc(F)c1F
InChIInChI=1S/C22H23F3O4/c1-2-3-4-5-8-13-28-21(26)15-9-6-7-10-16(15)22(27)29-14-17-18(23)11-12-19(24)20(17)25/h6-7,9-12H,2-5,8,13-14H2,1H3
InChIKeyAKODANXSUACKPU-UHFFFAOYSA-N
XLogP5.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 55.59
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-butyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
CID 91719150
1-O-hexyl 2-O-[(3,4,5-trifluorophenyl)methyl] benzene-1,2-dicarboxylate
CID 91720130
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
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
1-O-hexyl 2-O-[(2,3,4,5-tetrafluorophenyl)methyl] benzene-1,2-dicarboxylate
CID 91723988
2-O-[(3,4-difluorophenyl)methyl] 1-O-tetradecyl benzene-1,2-dicarboxylate
CID 91720074
tridecyl 2-fluorobenzoate
CID 579690

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-heptyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate (CID 91719153) is 1-O-heptyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-heptyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-heptyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate is CCCCCCCOC(=O)c1ccccc1C(=O)OCc1c(F)ccc(F)c1F.
What is the InChIKey of 1-O-heptyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate?
The InChIKey is AKODANXSUACKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3O4/c1-2-3-4-5-8-13-28-21(26)15-9-6-7-10-16(15)22(27)29-14-17-18(23)11-12-19(24)20(17)25/h6-7,9-12H,2-5,8,13-14H2,1H3.
What are the key properties of 1-O-heptyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate?
1-O-heptyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate has a molecular weight of 408.42 g/mol, XLogP of 5.59, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 2-O-[(2,3,6-trifluorophenyl)methyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 91719153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).