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

C22H18BrCl3F3NO2 — CID 148880791

IUPACN-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]acetamide
SMILESCC(=O)NCCCC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C22H18BrCl3F3NO2/c1-12(31)30-8-2-3-20(32)15-6-4-13(9-17(15)23)5-7-16(22(27,28)29)14-10-18(24)21(26)19(25)11-14/h4-7,9-11,16H,2-3,8H2,1H3,(H,30,31)/b7-5+
InChIKeyPDACPSNDYBNSQW-FNORWQNLSA-N
MW571.65 g/mol
LogP7.87
Rot. Bonds8

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

N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]acetamide (PubChem CID 148880791) has the molecular formula C22H18BrCl3F3NO2 and a molecular weight of 571.65 g/mol. Its IUPAC name is N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]acetamide
PubChem CID148880791
Molecular FormulaC22H18BrCl3F3NO2
Molecular Weight571.65 g/mol
Exact Mass568.95
IUPAC NameN-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]acetamide
SMILESCC(=O)NCCCC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C22H18BrCl3F3NO2/c1-12(31)30-8-2-3-20(32)15-6-4-13(9-17(15)23)5-7-16(22(27,28)29)14-10-18(24)21(26)19(25)11-14/h4-7,9-11,16H,2-3,8H2,1H3,(H,30,31)/b7-5+
InChIKeyPDACPSNDYBNSQW-FNORWQNLSA-N
XLogP7.87
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.65
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
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
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
1-[4-[2-bromo-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-4-oxobutyl]-3-ethylthiourea
CID 152809142
N-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]propanethioamide
CID 152794865
2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123659763
ethyl 2-bromo-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoate
CID 123405669
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
2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propanoic acid
CID 90216628

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]acetamide?
The IUPAC name of N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]acetamide (CID 148880791) is N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]acetamide.
What is the SMILES notation for N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]acetamide?
The canonical SMILES for N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]acetamide is CC(=O)NCCCC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br.
What is the InChIKey of N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]acetamide?
The InChIKey is PDACPSNDYBNSQW-FNORWQNLSA-N. The full InChI is InChI=1S/C22H18BrCl3F3NO2/c1-12(31)30-8-2-3-20(32)15-6-4-13(9-17(15)23)5-7-16(22(27,28)29)14-10-18(24)21(26)19(25)11-14/h4-7,9-11,16H,2-3,8H2,1H3,(H,30,31)/b7-5+.
What are the key properties of N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]acetamide?
N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]acetamide has a molecular weight of 571.65 g/mol, XLogP of 7.87, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-4-oxobutyl]acetamide is sourced from PubChem (CID 148880791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).