5-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid

C32H24Cl2F3N3O5S — CID 11787300

IUPAC5-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid
SMILESCCn1cc(-c2ccc(Cl)cc2Cl)nc1Cc1ccc(-c2ccc(Oc3ccc(NS(=O)(=O)C(F)(F)F)c(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C32H24Cl2F3N3O5S/c1-2-40-18-29(25-13-9-22(33)16-27(25)34)38-30(40)15-19-3-5-20(6-4-19)21-7-10-23(11-8-21)45-24-12-14-28(26(17-24)31(41)42)39-46(43,44)32(35,36)37/h3-14,16-18,39H,2,15H2,1H3,(H,41,42)
InChIKeyMDDZSCXZLBAAFQ-UHFFFAOYSA-N
MW690.53 g/mol
LogP8.89
Rot. Bonds10

About 5-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid

5-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid (PubChem CID 11787300) has the molecular formula C32H24Cl2F3N3O5S and a molecular weight of 690.53 g/mol. Its IUPAC name is 5-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name5-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid
PubChem CID11787300
Molecular FormulaC32H24Cl2F3N3O5S
Molecular Weight690.53 g/mol
Exact Mass689.08
IUPAC Name5-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid
SMILESCCn1cc(-c2ccc(Cl)cc2Cl)nc1Cc1ccc(-c2ccc(Oc3ccc(NS(=O)(=O)C(F)(F)F)c(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C32H24Cl2F3N3O5S/c1-2-40-18-29(25-13-9-22(33)16-27(25)34)38-30(40)15-19-3-5-20(6-4-19)21-7-10-23(11-8-21)45-24-12-14-28(26(17-24)31(41)42)39-46(43,44)32(35,36)37/h3-14,16-18,39H,2,15H2,1H3,(H,41,42)
InChIKeyMDDZSCXZLBAAFQ-UHFFFAOYSA-N
XLogP8.89
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.53
LogP ≤ 58.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-5-(trifluoromethylsulfonylamino)benzoic acid
CID 11319963
5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid
CID 67049006
3-amino-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonyl)benzoic acid
CID 67118145
5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(methanesulfonamido)benzoic acid
CID 10258687
2-amino-3-benzylsulfonyl-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]benzoic acid
CID 67117891
5-[4-(2,4-dichlorophenyl)-2-[[4-[4-[4-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-2-methylsulfonylbenzoic acid
CID 58231150
2-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(4-fluorophenyl)acetic acid
CID 58231248
4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid
CID 58212033
5-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-nitrophenoxy)phenyl]phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid
CID 58231317
4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid
CID 58231185
4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid
CID 143094792
4-[4-(2,4-dichlorophenyl)-2-[[4-[4-[3-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-N-methylbenzamide
CID 58231269

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid?
The IUPAC name of 5-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid (CID 11787300) is 5-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid.
What is the SMILES notation for 5-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid?
The canonical SMILES for 5-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid is CCn1cc(-c2ccc(Cl)cc2Cl)nc1Cc1ccc(-c2ccc(Oc3ccc(NS(=O)(=O)C(F)(F)F)c(C(=O)O)c3)cc2)cc1.
What is the InChIKey of 5-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid?
The InChIKey is MDDZSCXZLBAAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24Cl2F3N3O5S/c1-2-40-18-29(25-13-9-22(33)16-27(25)34)38-30(40)15-19-3-5-20(6-4-19)21-7-10-23(11-8-21)45-24-12-14-28(26(17-24)31(41)42)39-46(43,44)32(35,36)37/h3-14,16-18,39H,2,15H2,1H3,(H,41,42).
What are the key properties of 5-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid?
5-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid has a molecular weight of 690.53 g/mol, XLogP of 8.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid is sourced from PubChem (CID 11787300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).