3-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-5-(trifluoromethylsulfonylamino)benzoic acid

C32H24Cl2F3N3O5S — CID 11319963

IUPAC3-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-5-(trifluoromethylsulfonylamino)benzoic acid
SMILESCCn1cc(-c2ccc(Cl)cc2Cl)nc1Cc1ccc(-c2ccc(Oc3cc(NS(=O)(=O)C(F)(F)F)cc(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C32H24Cl2F3N3O5S/c1-2-40-18-29(27-12-9-23(33)16-28(27)34)38-30(40)13-19-3-5-20(6-4-19)21-7-10-25(11-8-21)45-26-15-22(31(41)42)14-24(17-26)39-46(43,44)32(35,36)37/h3-12,14-18,39H,2,13H2,1H3,(H,41,42)
InChIKeyOMYPBNALFFVYNN-UHFFFAOYSA-N
MW690.53 g/mol
LogP8.89
Rot. Bonds10

About 3-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-5-(trifluoromethylsulfonylamino)benzoic acid

3-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-5-(trifluoromethylsulfonylamino)benzoic acid (PubChem CID 11319963) has the molecular formula C32H24Cl2F3N3O5S and a molecular weight of 690.53 g/mol. Its IUPAC name is 3-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-5-(trifluoromethylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name3-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-5-(trifluoromethylsulfonylamino)benzoic acid
PubChem CID11319963
Molecular FormulaC32H24Cl2F3N3O5S
Molecular Weight690.53 g/mol
Exact Mass689.08
IUPAC Name3-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-5-(trifluoromethylsulfonylamino)benzoic acid
SMILESCCn1cc(-c2ccc(Cl)cc2Cl)nc1Cc1ccc(-c2ccc(Oc3cc(NS(=O)(=O)C(F)(F)F)cc(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C32H24Cl2F3N3O5S/c1-2-40-18-29(27-12-9-23(33)16-28(27)34)38-30(40)13-19-3-5-20(6-4-19)21-7-10-25(11-8-21)45-26-15-22(31(41)42)14-24(17-26)39-46(43,44)32(35,36)37/h3-12,14-18,39H,2,13H2,1H3,(H,41,42)
InChIKeyOMYPBNALFFVYNN-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

4-(4'-{2-[4-(2,4-dichloro-phenyl)-1-ethyl-1H-imidazol-2-yl]-(E)-vinyl}-3-fluoro-biphenyl-4-yloxymethyl)-benzoic acid
CID 9894695
4-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-3-(trifluoromethylsulfonylamino)benzoic acid
CID 10101256
5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid
CID 10462415
5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid
CID 11169540
4-[4-[4-[[4-(2,4-Dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid
CID 11215643
5-{4'-[4-(2,4-dichloro-phenyl)-1-ethyl-1H-imidazol-2-ylmethyl]-biphenyl-4-yloxy}-2-trifluoromethyl-benzoic acid
CID 11273496
4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[3-methoxy-4-(2,2,2-trifluoroethylsulfonylamino)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
CID 11366091
4-[4-[4-[[4-(2,4-Dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid
CID 11377447
4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-N-methylsulfonyl-2-(trifluoromethyl)benzamide
CID 11399760
5-[4-[4-[[4-(2,4-Dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid
CID 11787300
4-[4-[4-[[4-(2,4-Dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-3-(trifluoromethylsulfonylamino)benzoic acid
CID 11787301
4-[4-(2,4-Dichlorophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]methyl]imidazol-1-yl]benzoic acid
CID 52918805

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-5-(trifluoromethylsulfonylamino)benzoic acid?
The IUPAC name of 3-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-5-(trifluoromethylsulfonylamino)benzoic acid (CID 11319963) is 3-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-5-(trifluoromethylsulfonylamino)benzoic acid.
What is the SMILES notation for 3-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-5-(trifluoromethylsulfonylamino)benzoic acid?
The canonical SMILES for 3-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-5-(trifluoromethylsulfonylamino)benzoic acid is CCn1cc(-c2ccc(Cl)cc2Cl)nc1Cc1ccc(-c2ccc(Oc3cc(NS(=O)(=O)C(F)(F)F)cc(C(=O)O)c3)cc2)cc1.
What is the InChIKey of 3-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-5-(trifluoromethylsulfonylamino)benzoic acid?
The InChIKey is OMYPBNALFFVYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24Cl2F3N3O5S/c1-2-40-18-29(27-12-9-23(33)16-28(27)34)38-30(40)13-19-3-5-20(6-4-19)21-7-10-25(11-8-21)45-26-15-22(31(41)42)14-24(17-26)39-46(43,44)32(35,36)37/h3-12,14-18,39H,2,13H2,1H3,(H,41,42).
What are the key properties of 3-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-5-(trifluoromethylsulfonylamino)benzoic acid?
3-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-5-(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 3-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-5-(trifluoromethylsulfonylamino)benzoic acid is sourced from PubChem (CID 11319963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).