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

C26H19Cl2FN2O4S — CID 15947594

IUPAC4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-ylimidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid
SMILESC=C(C)c1cn(-c2ccc(-c3ccc(C(=O)O)c(S(C)(=O)=O)c3)cc2Cl)c(-c2c(F)cccc2Cl)n1
InChIInChI=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)
InChIKeyLMIZJHFXGRUVLE-UHFFFAOYSA-N
MW545.42 g/mol
LogP6.79
Rot. Bonds6

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 Name4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-ylimidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid
PubChem CID15947594
Molecular FormulaC26H19Cl2FN2O4S
Molecular Weight545.42 g/mol
Exact Mass544.04
IUPAC Name4-[3-chloro-4-[2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-ylimidazol-1-yl]phenyl]-2-methylsulfonylbenzoic acid
SMILESC=C(C)c1cn(-c2ccc(-c3ccc(C(=O)O)c(S(C)(=O)=O)c3)cc2Cl)c(-c2c(F)cccc2Cl)n1
InChIInChI=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)
InChIKeyLMIZJHFXGRUVLE-UHFFFAOYSA-N
XLogP6.79
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.42
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).