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

C24H15BrCl3F4NO — CID 147796209

About 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

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 (PubChem CID 147796209) has the molecular formula C24H15BrCl3F4NO and a molecular weight of 595.65 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 147796209
• Molecular Formula: C24H15BrCl3F4NO
• Molecular Weight: 595.65 g/mol
• Exact Mass: 592.93
• IUPAC Name: 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
• SMILES: O=C(CCc1ccc(Cl)nc1)c1ccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1Br
• InChI: InChI=1S/C24H15BrCl3F4NO/c25-18-9-13(1-5-16(18)21(34)7-3-14-4-8-22(28)33-12-14)2-6-17(24(30,31)32)15-10-19(26)23(29)20(27)11-15/h1-2,4-6,8-12,17H,3,7H2/b6-2+
• InChIKey: HKPLLGFDMVLQDD-QHHAFSJGSA-N
• XLogP: 9.12
• TPSA: 29.96 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.65
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(CCc1ccc(Cl)nc1)c1ccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1Br.

What is the InChIKey of 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?

The InChIKey is HKPLLGFDMVLQDD-QHHAFSJGSA-N. The full InChI is InChI=1S/C24H15BrCl3F4NO/c25-18-9-13(1-5-16(18)21(34)7-3-14-4-8-22(28)33-12-14)2-6-17(24(30,31)32)15-10-19(26)23(29)20(27)11-15/h1-2,4-6,8-12,17H,3,7H2/b6-2+.

What are the key properties of 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?

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 has a molecular weight of 595.65 g/mol, XLogP of 9.12, 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-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-3-(6-chloro-3-pyridinyl)propan-1-one is sourced from PubChem (CID 147796209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).