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

C33H23Cl2F3N2O3 — CID 58212033

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

4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid (PubChem CID 58212033) has the molecular formula C33H23Cl2F3N2O3 and a molecular weight of 623.46 g/mol. Its IUPAC name is 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid
• PubChem CID: 58212033
• Molecular Formula: C33H23Cl2F3N2O3
• Molecular Weight: 623.46 g/mol
• Exact Mass: 622.10
• IUPAC Name: 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid
• SMILES: CCn1cc(-c2ccc(Cl)cc2Cl)nc1/C=C/c1ccc(-c2ccc(Oc3ccc(C(=O)O)c(C(F)(F)F)c3)cc2)cc1
• InChI: InChI=1S/C33H23Cl2F3N2O3/c1-2-40-19-30(27-14-10-23(34)17-29(27)35)39-31(40)16-5-20-3-6-21(7-4-20)22-8-11-24(12-9-22)43-25-13-15-26(32(41)42)28(18-25)33(36,37)38/h3-19H,2H2,1H3,(H,41,42)/b16-5+
• InChIKey: WZOXGNYBWIQWMY-FZSIALSZSA-N
• XLogP: 10.22
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.46
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid (CID 58212033) is 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid.

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

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

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

The InChIKey is WZOXGNYBWIQWMY-FZSIALSZSA-N. The full InChI is InChI=1S/C33H23Cl2F3N2O3/c1-2-40-19-30(27-14-10-23(34)17-29(27)35)39-31(40)16-5-20-3-6-21(7-4-20)22-8-11-24(12-9-22)43-25-13-15-26(32(41)42)28(18-25)33(36,37)38/h3-19H,2H2,1H3,(H,41,42)/b16-5+.

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

4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid has a molecular weight of 623.46 g/mol, XLogP of 10.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 58212033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).