1-O-hexyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate

C22H23F3O4 — CID 91720000

IUPAC1-O-hexyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)c1ccccc1C(=O)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H23F3O4/c1-2-3-4-10-15-28-20(26)17-13-8-9-14-18(17)21(27)29-19(22(23,24)25)16-11-6-5-7-12-16/h5-9,11-14,19H,2-4,10,15H2,1H3
InChIKeyPGENFBZCDNRMDY-UHFFFAOYSA-N
MW408.42 g/mol
LogP5.88
Rot. Bonds9

About 1-O-hexyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate

1-O-hexyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate (PubChem CID 91720000) has the molecular formula C22H23F3O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is 1-O-hexyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-hexyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate
PubChem CID91720000
Molecular FormulaC22H23F3O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name1-O-hexyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)c1ccccc1C(=O)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H23F3O4/c1-2-3-4-10-15-28-20(26)17-13-8-9-14-18(17)21(27)29-19(22(23,24)25)16-11-6-5-7-12-16/h5-9,11-14,19H,2-4,10,15H2,1H3
InChIKeyPGENFBZCDNRMDY-UHFFFAOYSA-N
XLogP5.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 55.88
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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Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-hexyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate (CID 91720000) is 1-O-hexyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-hexyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-hexyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate is CCCCCCOC(=O)c1ccccc1C(=O)OC(c1ccccc1)C(F)(F)F.
What is the InChIKey of 1-O-hexyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate?
The InChIKey is PGENFBZCDNRMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3O4/c1-2-3-4-10-15-28-20(26)17-13-8-9-14-18(17)21(27)29-19(22(23,24)25)16-11-6-5-7-12-16/h5-9,11-14,19H,2-4,10,15H2,1H3.
What are the key properties of 1-O-hexyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate?
1-O-hexyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate has a molecular weight of 408.42 g/mol, XLogP of 5.88, 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-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).