1-O-propyl 4-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate

C19H17F3O4 — CID 91730810

IUPAC1-O-propyl 4-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate
SMILESCCCOC(=O)c1ccc(C(=O)OC(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C19H17F3O4/c1-2-12-25-17(23)14-8-10-15(11-9-14)18(24)26-16(19(20,21)22)13-6-4-3-5-7-13/h3-11,16H,2,12H2,1H3
InChIKeyZGSBYXWVGOCHPZ-UHFFFAOYSA-N
MW366.34 g/mol
LogP4.71
Rot. Bonds6

About 1-O-propyl 4-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate

1-O-propyl 4-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate (PubChem CID 91730810) has the molecular formula C19H17F3O4 and a molecular weight of 366.34 g/mol. Its IUPAC name is 1-O-propyl 4-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-propyl 4-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate
PubChem CID91730810
Molecular FormulaC19H17F3O4
Molecular Weight366.34 g/mol
Exact Mass366.11
IUPAC Name1-O-propyl 4-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate
SMILESCCCOC(=O)c1ccc(C(=O)OC(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C19H17F3O4/c1-2-12-25-17(23)14-8-10-15(11-9-14)18(24)26-16(19(20,21)22)13-6-4-3-5-7-13/h3-11,16H,2,12H2,1H3
InChIKeyZGSBYXWVGOCHPZ-UHFFFAOYSA-N
XLogP4.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-propyl 4-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate with MolForge

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Related Compounds

bis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate
CID 91741868
[1-(4-bromophenyl)-2,2,2-trifluoroethyl] benzoate
CID 131870725
(2,2,2-trifluoro-1-phenylethyl) 4-(4-heptylcyclohexyl)benzoate
CID 19825323
diphenyl-(4-propoxycarbonylphenyl)sulfanium
CID 164747685
4-phenylphenol;propyl 4-hydroxybenzoate
CID 174901062
(2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate
CID 90981293
propyl acetate;propyl benzoate
CID 123140515
propyl 4-[1,1,1,3,3,3-hexafluoro-2-(4-propoxycarbonylphenyl)propan-2-yl]benzoate
CID 139710752
4-O-(1,1,1-trifluoropropan-2-yl) 1-O-undecyl benzene-1,4-dicarboxylate
CID 91739649
4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-butyl benzene-1,4-dicarboxylate
CID 91743288
ethane;propyl 4-propan-2-ylbenzoate
CID 164925093
benzene-1,2-diol;propyl 4-hydroxybenzoate
CID 70157897

Frequently Asked Questions

What is the IUPAC name of 1-O-propyl 4-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-propyl 4-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate (CID 91730810) is 1-O-propyl 4-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-propyl 4-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-propyl 4-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate is CCCOC(=O)c1ccc(C(=O)OC(c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of 1-O-propyl 4-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate?
The InChIKey is ZGSBYXWVGOCHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O4/c1-2-12-25-17(23)14-8-10-15(11-9-14)18(24)26-16(19(20,21)22)13-6-4-3-5-7-13/h3-11,16H,2,12H2,1H3.
What are the key properties of 1-O-propyl 4-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate?
1-O-propyl 4-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate has a molecular weight of 366.34 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-propyl 4-O-(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 91730810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).