5-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-3,3-dimethyl-1H-pyrrol-2-one

C22H16BrCl3F3NO — CID 141407814

About 5-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-3,3-dimethyl-1H-pyrrol-2-one

5-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-3,3-dimethyl-1H-pyrrol-2-one (PubChem CID 141407814) has the molecular formula C22H16BrCl3F3NO and a molecular weight of 553.63 g/mol. Its IUPAC name is 5-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-3,3-dimethyl-1H-pyrrol-2-one.

Molecular Properties

• Compound Name: 5-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-3,3-dimethyl-1H-pyrrol-2-one
• PubChem CID: 141407814
• Molecular Formula: C22H16BrCl3F3NO
• Molecular Weight: 553.63 g/mol
• Exact Mass: 550.94
• IUPAC Name: 5-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-3,3-dimethyl-1H-pyrrol-2-one
• SMILES: CC1(C)C=C(c2ccc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2Br)NC1=O
• InChI: InChI=1S/C22H16BrCl3F3NO/c1-21(2)10-18(30-20(21)31)13-5-3-11(7-15(13)23)4-6-14(22(27,28)29)12-8-16(24)19(26)17(25)9-12/h3-10,14H,1-2H3,(H,30,31)/b6-4+
• InChIKey: SRZVODJCMAQGNQ-GQCTYLIASA-N
• XLogP: 8.27
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-3,3-dimethyl-1H-pyrrol-2-one?

The IUPAC name of 5-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-3,3-dimethyl-1H-pyrrol-2-one (CID 141407814) is 5-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-3,3-dimethyl-1H-pyrrol-2-one.

What is the SMILES notation for 5-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-3,3-dimethyl-1H-pyrrol-2-one?

The canonical SMILES for 5-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-3,3-dimethyl-1H-pyrrol-2-one is CC1(C)C=C(c2ccc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2Br)NC1=O.

What is the InChIKey of 5-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-3,3-dimethyl-1H-pyrrol-2-one?

The InChIKey is SRZVODJCMAQGNQ-GQCTYLIASA-N. The full InChI is InChI=1S/C22H16BrCl3F3NO/c1-21(2)10-18(30-20(21)31)13-5-3-11(7-15(13)23)4-6-14(22(27,28)29)12-8-16(24)19(26)17(25)9-12/h3-10,14H,1-2H3,(H,30,31)/b6-4+.

What are the key properties of 5-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-3,3-dimethyl-1H-pyrrol-2-one?

5-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-3,3-dimethyl-1H-pyrrol-2-one has a molecular weight of 553.63 g/mol, XLogP of 8.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-3,3-dimethyl-1H-pyrrol-2-one is sourced from PubChem (CID 141407814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).