1-[(3E,5Z)-7-bromo-2-fluoroocta-3,5,7-trien-4-yl]-2-(2-butan-2-yl-6-methylcyclohexa-1,3-dien-1-yl)-4-prop-1-en-2-ylimidazole

C25H32BrFN2 — CID 134286816

About 1-[(3E,5Z)-7-bromo-2-fluoroocta-3,5,7-trien-4-yl]-2-(2-butan-2-yl-6-methylcyclohexa-1,3-dien-1-yl)-4-prop-1-en-2-ylimidazole

1-[(3E,5Z)-7-bromo-2-fluoroocta-3,5,7-trien-4-yl]-2-(2-butan-2-yl-6-methylcyclohexa-1,3-dien-1-yl)-4-prop-1-en-2-ylimidazole (PubChem CID 134286816) has the molecular formula C25H32BrFN2 and a molecular weight of 459.45 g/mol. Its IUPAC name is 1-[(3E,5Z)-7-bromo-2-fluoroocta-3,5,7-trien-4-yl]-2-(2-butan-2-yl-6-methylcyclohexa-1,3-dien-1-yl)-4-prop-1-en-2-ylimidazole.

Molecular Properties

• Compound Name: 1-[(3E,5Z)-7-bromo-2-fluoroocta-3,5,7-trien-4-yl]-2-(2-butan-2-yl-6-methylcyclohexa-1,3-dien-1-yl)-4-prop-1-en-2-ylimidazole
• PubChem CID: 134286816
• Molecular Formula: C25H32BrFN2
• Molecular Weight: 459.45 g/mol
• Exact Mass: 458.17
• IUPAC Name: 1-[(3E,5Z)-7-bromo-2-fluoroocta-3,5,7-trien-4-yl]-2-(2-butan-2-yl-6-methylcyclohexa-1,3-dien-1-yl)-4-prop-1-en-2-ylimidazole
• SMILES: C=C(Br)/C=C\C(=C/C(C)F)n1cc(C(=C)C)nc1C1=C(C(C)CC)C=CCC1C
• InChI: InChI=1S/C25H32BrFN2/c1-8-17(4)22-11-9-10-18(5)24(22)25-28-23(16(2)3)15-29(25)21(14-20(7)27)13-12-19(6)26/h9,11-15,17-18,20H,2,6,8,10H2,1,3-5,7H3/b13-12-,21-14+
• InChIKey: IDQIXSSBXZZRDB-UYEGHHEMSA-N
• XLogP: 7.98
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.45
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z)-7-bromo-2-fluoroocta-3,5,7-trien-4-yl]-2-(2-butan-2-yl-6-methylcyclohexa-1,3-dien-1-yl)-4-prop-1-en-2-ylimidazole?

The IUPAC name of 1-[(3E,5Z)-7-bromo-2-fluoroocta-3,5,7-trien-4-yl]-2-(2-butan-2-yl-6-methylcyclohexa-1,3-dien-1-yl)-4-prop-1-en-2-ylimidazole (CID 134286816) is 1-[(3E,5Z)-7-bromo-2-fluoroocta-3,5,7-trien-4-yl]-2-(2-butan-2-yl-6-methylcyclohexa-1,3-dien-1-yl)-4-prop-1-en-2-ylimidazole.

What is the SMILES notation for 1-[(3E,5Z)-7-bromo-2-fluoroocta-3,5,7-trien-4-yl]-2-(2-butan-2-yl-6-methylcyclohexa-1,3-dien-1-yl)-4-prop-1-en-2-ylimidazole?

The canonical SMILES for 1-[(3E,5Z)-7-bromo-2-fluoroocta-3,5,7-trien-4-yl]-2-(2-butan-2-yl-6-methylcyclohexa-1,3-dien-1-yl)-4-prop-1-en-2-ylimidazole is C=C(Br)/C=C\C(=C/C(C)F)n1cc(C(=C)C)nc1C1=C(C(C)CC)C=CCC1C.

What is the InChIKey of 1-[(3E,5Z)-7-bromo-2-fluoroocta-3,5,7-trien-4-yl]-2-(2-butan-2-yl-6-methylcyclohexa-1,3-dien-1-yl)-4-prop-1-en-2-ylimidazole?

The InChIKey is IDQIXSSBXZZRDB-UYEGHHEMSA-N. The full InChI is InChI=1S/C25H32BrFN2/c1-8-17(4)22-11-9-10-18(5)24(22)25-28-23(16(2)3)15-29(25)21(14-20(7)27)13-12-19(6)26/h9,11-15,17-18,20H,2,6,8,10H2,1,3-5,7H3/b13-12-,21-14+.

What are the key properties of 1-[(3E,5Z)-7-bromo-2-fluoroocta-3,5,7-trien-4-yl]-2-(2-butan-2-yl-6-methylcyclohexa-1,3-dien-1-yl)-4-prop-1-en-2-ylimidazole?

1-[(3E,5Z)-7-bromo-2-fluoroocta-3,5,7-trien-4-yl]-2-(2-butan-2-yl-6-methylcyclohexa-1,3-dien-1-yl)-4-prop-1-en-2-ylimidazole has a molecular weight of 459.45 g/mol, XLogP of 7.98, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3E,5Z)-7-bromo-2-fluoroocta-3,5,7-trien-4-yl]-2-(2-butan-2-yl-6-methylcyclohexa-1,3-dien-1-yl)-4-prop-1-en-2-ylimidazole is sourced from PubChem (CID 134286816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).