methyl 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoate

C34H25Cl2F3N2O3 — CID 58211823

About methyl 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoate

methyl 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoate (PubChem CID 58211823) has the molecular formula C34H25Cl2F3N2O3 and a molecular weight of 637.49 g/mol. Its IUPAC name is methyl 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: methyl 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoate
• PubChem CID: 58211823
• Molecular Formula: C34H25Cl2F3N2O3
• Molecular Weight: 637.49 g/mol
• Exact Mass: 636.12
• IUPAC Name: methyl 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoate
• SMILES: CCn1cc(-c2ccc(Cl)cc2Cl)nc1/C=C/c1ccc(-c2ccc(Oc3ccc(C(=O)OC)c(C(F)(F)F)c3)cc2)cc1
• InChI: InChI=1S/C34H25Cl2F3N2O3/c1-3-41-20-31(28-15-11-24(35)18-30(28)36)40-32(41)17-6-21-4-7-22(8-5-21)23-9-12-25(13-10-23)44-26-14-16-27(33(42)43-2)29(19-26)34(37,38)39/h4-20H,3H2,1-2H3/b17-6+
• InChIKey: NXESHVPFGMGSLG-UBKPWBPPSA-N
• XLogP: 10.31
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.49
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoate?

The IUPAC name of methyl 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoate (CID 58211823) is methyl 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoate.

What is the SMILES notation for methyl 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoate?

The canonical SMILES for methyl 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoate is CCn1cc(-c2ccc(Cl)cc2Cl)nc1/C=C/c1ccc(-c2ccc(Oc3ccc(C(=O)OC)c(C(F)(F)F)c3)cc2)cc1.

What is the InChIKey of methyl 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoate?

The InChIKey is NXESHVPFGMGSLG-UBKPWBPPSA-N. The full InChI is InChI=1S/C34H25Cl2F3N2O3/c1-3-41-20-31(28-15-11-24(35)18-30(28)36)40-32(41)17-6-21-4-7-22(8-5-21)23-9-12-25(13-10-23)44-26-14-16-27(33(42)43-2)29(19-26)34(37,38)39/h4-20H,3H2,1-2H3/b17-6+.

What are the key properties of methyl 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoate?

methyl 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoate has a molecular weight of 637.49 g/mol, XLogP of 10.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 58211823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).