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

C20H16BrClF4O2 — CID 144653024

IUPACethyl 2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C/C(c2cc(C)c(F)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C20H16BrClF4O2/c1-3-28-19(27)14-6-4-12(9-16(14)21)5-7-15(20(24,25)26)13-8-11(2)18(23)17(22)10-13/h4-10,15H,3H2,1-2H3/b7-5+
InChIKeyVDRHNKOXKFIMCW-FNORWQNLSA-N
MW479.70 g/mol
LogP7.09
Rot. Bonds5

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

ethyl 2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate (PubChem CID 144653024) has the molecular formula C20H16BrClF4O2 and a molecular weight of 479.70 g/mol. Its IUPAC name is ethyl 2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate.

Molecular Properties

Compound Nameethyl 2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate
PubChem CID144653024
Molecular FormulaC20H16BrClF4O2
Molecular Weight479.70 g/mol
Exact Mass478.00
IUPAC Nameethyl 2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C/C(c2cc(C)c(F)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C20H16BrClF4O2/c1-3-28-19(27)14-6-4-12(9-16(14)21)5-7-15(20(24,25)26)13-8-11(2)18(23)17(22)10-13/h4-10,15H,3H2,1-2H3/b7-5+
InChIKeyVDRHNKOXKFIMCW-FNORWQNLSA-N
XLogP7.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.70
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate
CID 134221895
ethyl 2-bromo-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoate
CID 123405669
2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
CID 134225506
1-[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylphenyl]ethanone
CID 144653199
ethyl 2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoate
CID 89308636
2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylcarbamoylamino)ethyl]benzamide
CID 123409888
1-[[2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea
CID 123763560
2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(4-fluoro-3,5-dimethylphenyl)but-1-enyl]benzamide
CID 162570948
tert-butyl 2-[[2-bromo-4-[(E)-3-(3,4-dichloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]acetate
CID 134222022
1-[4-[2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-4-oxobutyl]-3-ethylurea
CID 147132647
5-[(E)-4-(3-bromo-4-methylphenyl)-1,1,1-trifluorobut-3-en-2-yl]-1,3-dichloro-2-methylbenzene
CID 134222206
tert-butyl 4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-methyl-4-oxobutanoate
CID 148751489

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate?
The IUPAC name of ethyl 2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate (CID 144653024) is ethyl 2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate.
What is the SMILES notation for ethyl 2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate?
The canonical SMILES for ethyl 2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate is CCOC(=O)c1ccc(/C=C/C(c2cc(C)c(F)c(Cl)c2)C(F)(F)F)cc1Br.
What is the InChIKey of ethyl 2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate?
The InChIKey is VDRHNKOXKFIMCW-FNORWQNLSA-N. The full InChI is InChI=1S/C20H16BrClF4O2/c1-3-28-19(27)14-6-4-12(9-16(14)21)5-7-15(20(24,25)26)13-8-11(2)18(23)17(22)10-13/h4-10,15H,3H2,1-2H3/b7-5+.
What are the key properties of ethyl 2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate?
ethyl 2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate has a molecular weight of 479.70 g/mol, XLogP of 7.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate is sourced from PubChem (CID 144653024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).