4-[4-(2,4-difluorophenyl)-2-[2-[4-(3-methylsulfonylphenyl)phenyl]ethenyl]imidazol-1-yl]benzoic acid

C31H22F2N2O4S — CID 67117867

IUPAC4-[4-(2,4-difluorophenyl)-2-[2-[4-(3-methylsulfonylphenyl)phenyl]ethenyl]imidazol-1-yl]benzoic acid
SMILESCS(=O)(=O)c1cccc(-c2ccc(C=Cc3nc(-c4ccc(F)cc4F)cn3-c3ccc(C(=O)O)cc3)cc2)c1
InChIInChI=1S/C31H22F2N2O4S/c1-40(38,39)26-4-2-3-23(17-26)21-8-5-20(6-9-21)7-16-30-34-29(27-15-12-24(32)18-28(27)33)19-35(30)25-13-10-22(11-14-25)31(36)37/h2-19H,1H3,(H,36,37)
InChIKeyKVIPOXIKRMDBAP-UHFFFAOYSA-N
MW556.59 g/mol
LogP6.76
Rot. Bonds7

About 4-[4-(2,4-difluorophenyl)-2-[2-[4-(3-methylsulfonylphenyl)phenyl]ethenyl]imidazol-1-yl]benzoic acid

4-[4-(2,4-difluorophenyl)-2-[2-[4-(3-methylsulfonylphenyl)phenyl]ethenyl]imidazol-1-yl]benzoic acid (PubChem CID 67117867) has the molecular formula C31H22F2N2O4S and a molecular weight of 556.59 g/mol. Its IUPAC name is 4-[4-(2,4-difluorophenyl)-2-[2-[4-(3-methylsulfonylphenyl)phenyl]ethenyl]imidazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2,4-difluorophenyl)-2-[2-[4-(3-methylsulfonylphenyl)phenyl]ethenyl]imidazol-1-yl]benzoic acid
PubChem CID67117867
Molecular FormulaC31H22F2N2O4S
Molecular Weight556.59 g/mol
Exact Mass556.13
IUPAC Name4-[4-(2,4-difluorophenyl)-2-[2-[4-(3-methylsulfonylphenyl)phenyl]ethenyl]imidazol-1-yl]benzoic acid
SMILESCS(=O)(=O)c1cccc(-c2ccc(C=Cc3nc(-c4ccc(F)cc4F)cn3-c3ccc(C(=O)O)cc3)cc2)c1
InChIInChI=1S/C31H22F2N2O4S/c1-40(38,39)26-4-2-3-23(17-26)21-8-5-20(6-9-21)7-16-30-34-29(27-15-12-24(32)18-28(27)33)19-35(30)25-13-10-22(11-14-25)31(36)37/h2-19H,1H3,(H,36,37)
InChIKeyKVIPOXIKRMDBAP-UHFFFAOYSA-N
XLogP6.76
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-difluorophenyl)-2-[2-[4-(3-methylsulfonylphenyl)phenyl]ethenyl]imidazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-(2,4-difluorophenyl)-2-[2-[4-(3-methylsulfonylphenyl)phenyl]ethenyl]imidazol-1-yl]benzoic acid (CID 67117867) is 4-[4-(2,4-difluorophenyl)-2-[2-[4-(3-methylsulfonylphenyl)phenyl]ethenyl]imidazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(2,4-difluorophenyl)-2-[2-[4-(3-methylsulfonylphenyl)phenyl]ethenyl]imidazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(2,4-difluorophenyl)-2-[2-[4-(3-methylsulfonylphenyl)phenyl]ethenyl]imidazol-1-yl]benzoic acid is CS(=O)(=O)c1cccc(-c2ccc(C=Cc3nc(-c4ccc(F)cc4F)cn3-c3ccc(C(=O)O)cc3)cc2)c1.
What is the InChIKey of 4-[4-(2,4-difluorophenyl)-2-[2-[4-(3-methylsulfonylphenyl)phenyl]ethenyl]imidazol-1-yl]benzoic acid?
The InChIKey is KVIPOXIKRMDBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F2N2O4S/c1-40(38,39)26-4-2-3-23(17-26)21-8-5-20(6-9-21)7-16-30-34-29(27-15-12-24(32)18-28(27)33)19-35(30)25-13-10-22(11-14-25)31(36)37/h2-19H,1H3,(H,36,37).
What are the key properties of 4-[4-(2,4-difluorophenyl)-2-[2-[4-(3-methylsulfonylphenyl)phenyl]ethenyl]imidazol-1-yl]benzoic acid?
4-[4-(2,4-difluorophenyl)-2-[2-[4-(3-methylsulfonylphenyl)phenyl]ethenyl]imidazol-1-yl]benzoic acid has a molecular weight of 556.59 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-difluorophenyl)-2-[2-[4-(3-methylsulfonylphenyl)phenyl]ethenyl]imidazol-1-yl]benzoic acid is sourced from PubChem (CID 67117867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).