N-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]but-2-ynamide

C22H14BrCl3F3NO2 — CID 148862213

IUPACN-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]but-2-ynamide
SMILESCC#CC(=O)NCC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C22H14BrCl3F3NO2/c1-2-3-20(32)30-11-19(31)14-6-4-12(8-16(14)23)5-7-15(22(27,28)29)13-9-17(24)21(26)18(25)10-13/h4-10,15H,11H2,1H3,(H,30,32)/b7-5+
InChIKeyOZOAYZIIABSDHG-FNORWQNLSA-N
MW567.62 g/mol
LogP7.09
Rot. Bonds6

About N-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]but-2-ynamide

N-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]but-2-ynamide (PubChem CID 148862213) has the molecular formula C22H14BrCl3F3NO2 and a molecular weight of 567.62 g/mol. Its IUPAC name is N-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]but-2-ynamide.

Molecular Properties

Compound NameN-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]but-2-ynamide
PubChem CID148862213
Molecular FormulaC22H14BrCl3F3NO2
Molecular Weight567.62 g/mol
Exact Mass564.92
IUPAC NameN-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]but-2-ynamide
SMILESCC#CC(=O)NCC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C22H14BrCl3F3NO2/c1-2-3-20(32)30-11-19(31)14-6-4-12(8-16(14)23)5-7-15(22(27,28)29)13-9-17(24)21(26)18(25)10-13/h4-10,15H,11H2,1H3,(H,30,32)/b7-5+
InChIKeyOZOAYZIIABSDHG-FNORWQNLSA-N
XLogP7.09
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.62
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]propanethioamide
CID 152794865
N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]acetamide
CID 148880791
4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(2-fluoroethyl)-2-methyl-4-oxobutanamide
CID 159233634
N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]-2,2,2-trifluoroacetamide
CID 153262905
4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-tert-butyl-4-oxobutanamide
CID 152998824
4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(2,2-difluoroethyl)-4-oxobutanamide
CID 146784599
2-bromo-N-[2-oxo-2-(prop-2-enylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 89309775
2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123659763
2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propanoic acid
CID 90216628
2-bromo-N-[1-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-1-oxopropan-2-yl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90226624
ethyl 2-bromo-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoate
CID 123405669
1-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]-N-[(2-chlorophenyl)methyl]cyclopropane-1-carboxamide
CID 147635924

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]but-2-ynamide?
The IUPAC name of N-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]but-2-ynamide (CID 148862213) is N-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]but-2-ynamide.
What is the SMILES notation for N-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]but-2-ynamide?
The canonical SMILES for N-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]but-2-ynamide is CC#CC(=O)NCC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br.
What is the InChIKey of N-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]but-2-ynamide?
The InChIKey is OZOAYZIIABSDHG-FNORWQNLSA-N. The full InChI is InChI=1S/C22H14BrCl3F3NO2/c1-2-3-20(32)30-11-19(31)14-6-4-12(8-16(14)23)5-7-15(22(27,28)29)13-9-17(24)21(26)18(25)10-13/h4-10,15H,11H2,1H3,(H,30,32)/b7-5+.
What are the key properties of N-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]but-2-ynamide?
N-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]but-2-ynamide has a molecular weight of 567.62 g/mol, XLogP of 7.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]but-2-ynamide is sourced from PubChem (CID 148862213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).