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

C24H27F3O4 — CID 91720343

IUPAC1-O-octyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H27F3O4/c1-2-3-4-5-6-12-17-30-22(28)19-15-10-11-16-20(19)23(29)31-21(24(25,26)27)18-13-8-7-9-14-18/h7-11,13-16,21H,2-6,12,17H2,1H3
InChIKeyMBUKTOAXELFBOX-UHFFFAOYSA-N
MW436.47 g/mol
LogP6.66
Rot. Bonds11

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

1-O-octyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate (PubChem CID 91720343) has the molecular formula C24H27F3O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is 1-O-octyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-octyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate
PubChem CID91720343
Molecular FormulaC24H27F3O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Name1-O-octyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H27F3O4/c1-2-3-4-5-6-12-17-30-22(28)19-15-10-11-16-20(19)23(29)31-21(24(25,26)27)18-13-8-7-9-14-18/h7-11,13-16,21H,2-6,12,17H2,1H3
InChIKeyMBUKTOAXELFBOX-UHFFFAOYSA-N
XLogP6.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.47
LogP ≤ 56.66
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-octyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-octyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate (CID 91720343) is 1-O-octyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-octyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-octyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate is CCCCCCCCOC(=O)c1ccccc1C(=O)OC(c1ccccc1)C(F)(F)F.
What is the InChIKey of 1-O-octyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate?
The InChIKey is MBUKTOAXELFBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3O4/c1-2-3-4-5-6-12-17-30-22(28)19-15-10-11-16-20(19)23(29)31-21(24(25,26)27)18-13-8-7-9-14-18/h7-11,13-16,21H,2-6,12,17H2,1H3.
What are the key properties of 1-O-octyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate?
1-O-octyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate has a molecular weight of 436.47 g/mol, XLogP of 6.66, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-octyl 2-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).