ethyl 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoate

C21H19ClF4O2 — CID 134222156

IUPACethyl 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoate
SMILESCCOC(=O)c1ccc(/C=C/C(c2cc(C)c(F)c(Cl)c2)C(F)(F)F)cc1C
InChIInChI=1S/C21H19ClF4O2/c1-4-28-20(27)16-7-5-14(9-12(16)2)6-8-17(21(24,25)26)15-10-13(3)19(23)18(22)11-15/h5-11,17H,4H2,1-3H3/b8-6+
InChIKeyVDVFIUAEJMFHGO-SOFGYWHQSA-N
MW414.83 g/mol
LogP6.63
Rot. Bonds5

About ethyl 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoate

ethyl 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoate (PubChem CID 134222156) has the molecular formula C21H19ClF4O2 and a molecular weight of 414.83 g/mol. Its IUPAC name is ethyl 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoate
PubChem CID134222156
Molecular FormulaC21H19ClF4O2
Molecular Weight414.83 g/mol
Exact Mass414.10
IUPAC Nameethyl 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoate
SMILESCCOC(=O)c1ccc(/C=C/C(c2cc(C)c(F)c(Cl)c2)C(F)(F)F)cc1C
InChIInChI=1S/C21H19ClF4O2/c1-4-28-20(27)16-7-5-14(9-12(16)2)6-8-17(21(24,25)26)15-10-13(3)19(23)18(22)11-15/h5-11,17H,4H2,1-3H3/b8-6+
InChIKeyVDVFIUAEJMFHGO-SOFGYWHQSA-N
XLogP6.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.83
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoate?
The IUPAC name of ethyl 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoate (CID 134222156) is ethyl 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoate.
What is the SMILES notation for ethyl 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoate?
The canonical SMILES for ethyl 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoate is CCOC(=O)c1ccc(/C=C/C(c2cc(C)c(F)c(Cl)c2)C(F)(F)F)cc1C.
What is the InChIKey of ethyl 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoate?
The InChIKey is VDVFIUAEJMFHGO-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H19ClF4O2/c1-4-28-20(27)16-7-5-14(9-12(16)2)6-8-17(21(24,25)26)15-10-13(3)19(23)18(22)11-15/h5-11,17H,4H2,1-3H3/b8-6+.
What are the key properties of ethyl 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoate?
ethyl 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoate has a molecular weight of 414.83 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoate is sourced from PubChem (CID 134222156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).