4-[[4-(4-chloro-2-methylphenyl)-2-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]cyclohepta-1,3,6-triene-1-carbaldehyde

C34H26ClF3N2O — CID 142933517

About 4-[[4-(4-chloro-2-methylphenyl)-2-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]cyclohepta-1,3,6-triene-1-carbaldehyde

4-[[4-(4-chloro-2-methylphenyl)-2-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]cyclohepta-1,3,6-triene-1-carbaldehyde (PubChem CID 142933517) has the molecular formula C34H26ClF3N2O and a molecular weight of 571.04 g/mol. Its IUPAC name is 4-[[4-(4-chloro-2-methylphenyl)-2-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]cyclohepta-1,3,6-triene-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[[4-(4-chloro-2-methylphenyl)-2-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]cyclohepta-1,3,6-triene-1-carbaldehyde
• PubChem CID: 142933517
• Molecular Formula: C34H26ClF3N2O
• Molecular Weight: 571.04 g/mol
• Exact Mass: 570.17
• IUPAC Name: 4-[[4-(4-chloro-2-methylphenyl)-2-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]cyclohepta-1,3,6-triene-1-carbaldehyde
• SMILES: Cc1cc(Cl)ccc1-c1cn(CC2=CC=C(C=O)C=CC2)c(/C=C/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n1
• InChI: InChI=1S/C34H26ClF3N2O/c1-23-19-30(35)16-17-31(23)32-21-40(20-25-3-2-4-26(22-41)6-5-25)33(39-32)18-9-24-7-10-27(11-8-24)28-12-14-29(15-13-28)34(36,37)38/h2,4-19,21-22H,3,20H2,1H3/b18-9+
• InChIKey: BWWHRIWLVLEVAN-GIJQJNRQSA-N
• XLogP: 9.38
• TPSA: 34.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.04
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chloro-2-methylphenyl)-2-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]cyclohepta-1,3,6-triene-1-carbaldehyde?

The IUPAC name of 4-[[4-(4-chloro-2-methylphenyl)-2-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]cyclohepta-1,3,6-triene-1-carbaldehyde (CID 142933517) is 4-[[4-(4-chloro-2-methylphenyl)-2-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]cyclohepta-1,3,6-triene-1-carbaldehyde.

What is the SMILES notation for 4-[[4-(4-chloro-2-methylphenyl)-2-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]cyclohepta-1,3,6-triene-1-carbaldehyde?

The canonical SMILES for 4-[[4-(4-chloro-2-methylphenyl)-2-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]cyclohepta-1,3,6-triene-1-carbaldehyde is Cc1cc(Cl)ccc1-c1cn(CC2=CC=C(C=O)C=CC2)c(/C=C/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n1.

What is the InChIKey of 4-[[4-(4-chloro-2-methylphenyl)-2-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]cyclohepta-1,3,6-triene-1-carbaldehyde?

The InChIKey is BWWHRIWLVLEVAN-GIJQJNRQSA-N. The full InChI is InChI=1S/C34H26ClF3N2O/c1-23-19-30(35)16-17-31(23)32-21-40(20-25-3-2-4-26(22-41)6-5-25)33(39-32)18-9-24-7-10-27(11-8-24)28-12-14-29(15-13-28)34(36,37)38/h2,4-19,21-22H,3,20H2,1H3/b18-9+.

What are the key properties of 4-[[4-(4-chloro-2-methylphenyl)-2-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]cyclohepta-1,3,6-triene-1-carbaldehyde?

4-[[4-(4-chloro-2-methylphenyl)-2-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]cyclohepta-1,3,6-triene-1-carbaldehyde has a molecular weight of 571.04 g/mol, XLogP of 9.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-chloro-2-methylphenyl)-2-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]cyclohepta-1,3,6-triene-1-carbaldehyde is sourced from PubChem (CID 142933517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).