(2E,4E)-6-[4-(2-chloro-4-methylphenyl)-2-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]-2-ethenyl-5-methylhexa-2,4-dienoic acid

C34H28ClF3N2O2 — CID 143094695

About (2E,4E)-6-[4-(2-chloro-4-methylphenyl)-2-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]-2-ethenyl-5-methylhexa-2,4-dienoic acid

(2E,4E)-6-[4-(2-chloro-4-methylphenyl)-2-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]-2-ethenyl-5-methylhexa-2,4-dienoic acid (PubChem CID 143094695) has the molecular formula C34H28ClF3N2O2 and a molecular weight of 589.06 g/mol. Its IUPAC name is (2E,4E)-6-[4-(2-chloro-4-methylphenyl)-2-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]-2-ethenyl-5-methylhexa-2,4-dienoic acid.

Molecular Properties

• Compound Name: (2E,4E)-6-[4-(2-chloro-4-methylphenyl)-2-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]-2-ethenyl-5-methylhexa-2,4-dienoic acid
• PubChem CID: 143094695
• Molecular Formula: C34H28ClF3N2O2
• Molecular Weight: 589.06 g/mol
• Exact Mass: 588.18
• IUPAC Name: (2E,4E)-6-[4-(2-chloro-4-methylphenyl)-2-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]-2-ethenyl-5-methylhexa-2,4-dienoic acid
• SMILES: C=C/C(=C\C=C(/C)Cn1cc(-c2ccc(C)cc2Cl)nc1/C=C/c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)O
• InChI: InChI=1S/C34H28ClF3N2O2/c1-4-25(33(41)42)10-5-23(3)20-40-21-31(29-17-6-22(2)19-30(29)35)39-32(40)18-9-24-7-11-26(12-8-24)27-13-15-28(16-14-27)34(36,37)38/h4-19,21H,1,20H2,2-3H3,(H,41,42)/b18-9+,23-5+,25-10+
• InChIKey: JPNMJXVFQHNGCY-IADAUQCESA-N
• XLogP: 9.51
• TPSA: 55.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.06
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-6-[4-(2-chloro-4-methylphenyl)-2-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]-2-ethenyl-5-methylhexa-2,4-dienoic acid?

The IUPAC name of (2E,4E)-6-[4-(2-chloro-4-methylphenyl)-2-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]-2-ethenyl-5-methylhexa-2,4-dienoic acid (CID 143094695) is (2E,4E)-6-[4-(2-chloro-4-methylphenyl)-2-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]-2-ethenyl-5-methylhexa-2,4-dienoic acid.

What is the SMILES notation for (2E,4E)-6-[4-(2-chloro-4-methylphenyl)-2-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]-2-ethenyl-5-methylhexa-2,4-dienoic acid?

The canonical SMILES for (2E,4E)-6-[4-(2-chloro-4-methylphenyl)-2-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]-2-ethenyl-5-methylhexa-2,4-dienoic acid is C=C/C(=C\C=C(/C)Cn1cc(-c2ccc(C)cc2Cl)nc1/C=C/c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)O.

What is the InChIKey of (2E,4E)-6-[4-(2-chloro-4-methylphenyl)-2-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]-2-ethenyl-5-methylhexa-2,4-dienoic acid?

The InChIKey is JPNMJXVFQHNGCY-IADAUQCESA-N. The full InChI is InChI=1S/C34H28ClF3N2O2/c1-4-25(33(41)42)10-5-23(3)20-40-21-31(29-17-6-22(2)19-30(29)35)39-32(40)18-9-24-7-11-26(12-8-24)27-13-15-28(16-14-27)34(36,37)38/h4-19,21H,1,20H2,2-3H3,(H,41,42)/b18-9+,23-5+,25-10+.

What are the key properties of (2E,4E)-6-[4-(2-chloro-4-methylphenyl)-2-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]-2-ethenyl-5-methylhexa-2,4-dienoic acid?

(2E,4E)-6-[4-(2-chloro-4-methylphenyl)-2-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]-2-ethenyl-5-methylhexa-2,4-dienoic acid has a molecular weight of 589.06 g/mol, XLogP of 9.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-6-[4-(2-chloro-4-methylphenyl)-2-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]-2-ethenyl-5-methylhexa-2,4-dienoic acid is sourced from PubChem (CID 143094695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).