4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-ylimidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid

C₂₆H₁₉Cl₂FN₂O₄S — CID 15947594

About 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-ylimidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid

4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-ylimidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid (PubChem CID 15947594) has the molecular formula C₂₆H₁₉Cl₂FN₂O₄S and a molecular weight of 545.42 g/mol. Its IUPAC name is 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-ylimidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-ylimidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid
• PubChem CID: 15947594
• Molecular Formula: C₂₆H₁₉Cl₂FN₂O₄S
• Molecular Weight: 545.42 g/mol
• Exact Mass: 544.04
• IUPAC Name: 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-ylimidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid
• SMILES: C=C(C)c1cn(-c2ccc(-c3ccc(C(=O)O)c(S(C)(=O)=O)c3)cc2Cl)c(-c2c(F)cccc2Cl)n1
• InChI: InChI=1S/C26H19Cl2FN2O4S/c1-14(2)21-13-31(25(30-21)24-18(27)5-4-6-20(24)29)22-10-8-15(11-19(22)28)16-7-9-17(26(32)33)23(12-16)36(3,34)35/h4-13H,1H2,2-3H3,(H,32,33)
• InChIKey: LMIZJHFXGRUVLE-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 89.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.42
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-ylimidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid?

The IUPAC name of 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-ylimidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid (CID 15947594) is 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-ylimidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid.

What is the SMILES notation for 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-ylimidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid?

The canonical SMILES for 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-ylimidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid is C=C(C)c1cn(-c2ccc(-c3ccc(C(=O)O)c(S(C)(=O)=O)c3)cc2Cl)c(-c2c(F)cccc2Cl)n1.

What is the InChIKey of 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-ylimidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid?

The InChIKey is LMIZJHFXGRUVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2FN2O4S/c1-14(2)21-13-31(25(30-21)24-18(27)5-4-6-20(24)29)22-10-8-15(11-19(22)28)16-7-9-17(26(32)33)23(12-16)36(3,34)35/h4-13H,1H2,2-3H3,(H,32,33).

What are the key properties of 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-ylimidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid?

4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-ylimidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid has a molecular weight of 545.42 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-ylimidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid is sourced from PubChem (CID 15947594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15947594 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.