1-[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-(6-chloro-3-pyridinyl)propan-1-one

C24H16BrCl3F3NO — CID 158356142

IUPAC1-[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-(6-chloro-3-pyridinyl)propan-1-one
SMILESO=C(CCc1ccc(Cl)nc1)c1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C24H16BrCl3F3NO/c25-21-9-14(1-5-19(21)22(33)7-3-15-4-8-23(28)32-13-15)2-6-20(24(29,30)31)16-10-17(26)12-18(27)11-16/h1-2,4-6,8-13,20H,3,7H2/b6-2+
InChIKeyGSXDOXMEDGJMEB-QHHAFSJGSA-N
MW577.66 g/mol
LogP8.98
Rot. Bonds7

About 1-[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-(6-chloro-3-pyridinyl)propan-1-one

1-[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-(6-chloro-3-pyridinyl)propan-1-one (PubChem CID 158356142) has the molecular formula C24H16BrCl3F3NO and a molecular weight of 577.66 g/mol. Its IUPAC name is 1-[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-(6-chloro-3-pyridinyl)propan-1-one.

Molecular Properties

Compound Name1-[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-(6-chloro-3-pyridinyl)propan-1-one
PubChem CID158356142
Molecular FormulaC24H16BrCl3F3NO
Molecular Weight577.66 g/mol
Exact Mass574.94
IUPAC Name1-[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-(6-chloro-3-pyridinyl)propan-1-one
SMILESO=C(CCc1ccc(Cl)nc1)c1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1Br
InChIInChI=1S/C24H16BrCl3F3NO/c25-21-9-14(1-5-19(21)22(33)7-3-15-4-8-23(28)32-13-15)2-6-20(24(29,30)31)16-10-17(26)12-18(27)11-16/h1-2,4-6,8-13,20H,3,7H2/b6-2+
InChIKeyGSXDOXMEDGJMEB-QHHAFSJGSA-N
XLogP8.98
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.66
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[2-bromo-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-(6-chloro-3-pyridinyl)propan-1-one
CID 147796209
2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzamide
CID 89309704
4-(6-chloro-3-pyridinyl)-1-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]butan-1-one
CID 134225404
5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]pentan-2-one
CID 144677630
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-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-[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-chloro-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]butan-2-one
CID 146863713
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
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
N-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]propanethioamide
CID 152794865

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-(6-chloro-3-pyridinyl)propan-1-one?
The IUPAC name of 1-[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-(6-chloro-3-pyridinyl)propan-1-one (CID 158356142) is 1-[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-(6-chloro-3-pyridinyl)propan-1-one.
What is the SMILES notation for 1-[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-(6-chloro-3-pyridinyl)propan-1-one?
The canonical SMILES for 1-[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-(6-chloro-3-pyridinyl)propan-1-one is O=C(CCc1ccc(Cl)nc1)c1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1Br.
What is the InChIKey of 1-[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-(6-chloro-3-pyridinyl)propan-1-one?
The InChIKey is GSXDOXMEDGJMEB-QHHAFSJGSA-N. The full InChI is InChI=1S/C24H16BrCl3F3NO/c25-21-9-14(1-5-19(21)22(33)7-3-15-4-8-23(28)32-13-15)2-6-20(24(29,30)31)16-10-17(26)12-18(27)11-16/h1-2,4-6,8-13,20H,3,7H2/b6-2+.
What are the key properties of 1-[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-(6-chloro-3-pyridinyl)propan-1-one?
1-[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-(6-chloro-3-pyridinyl)propan-1-one has a molecular weight of 577.66 g/mol, XLogP of 8.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-(6-chloro-3-pyridinyl)propan-1-one is sourced from PubChem (CID 158356142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).