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

C32H24Cl2F3N3O5S — CID 11377447

IUPAC4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid
SMILESCCn1cc(-c2ccc(Cl)cc2Cl)nc1Cc1ccc(-c2ccc(Oc3ccc(C(=O)O)c(NS(=O)(=O)C(F)(F)F)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)45-24-12-14-26(31(41)42)28(17-24)39-46(43,44)32(35,36)37/h3-14,16-18,39H,2,15H2,1H3,(H,41,42)
InChIKeyCJOXUXZCFXVZTE-UHFFFAOYSA-N
MW690.53 g/mol
LogP8.89
Rot. Bonds10

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

4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid (PubChem CID 11377447) has the molecular formula C32H24Cl2F3N3O5S and a molecular weight of 690.53 g/mol. Its IUPAC name is 4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid
PubChem CID11377447
Molecular FormulaC32H24Cl2F3N3O5S
Molecular Weight690.53 g/mol
Exact Mass689.08
IUPAC Name4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid
SMILESCCn1cc(-c2ccc(Cl)cc2Cl)nc1Cc1ccc(-c2ccc(Oc3ccc(C(=O)O)c(NS(=O)(=O)C(F)(F)F)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)45-24-12-14-26(31(41)42)28(17-24)39-46(43,44)32(35,36)37/h3-14,16-18,39H,2,15H2,1H3,(H,41,42)
InChIKeyCJOXUXZCFXVZTE-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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid?
The IUPAC name of 4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid (CID 11377447) is 4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid.
What is the SMILES notation for 4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid?
The canonical SMILES for 4-[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(C(=O)O)c(NS(=O)(=O)C(F)(F)F)c3)cc2)cc1.
What is the InChIKey of 4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid?
The InChIKey is CJOXUXZCFXVZTE-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)45-24-12-14-26(31(41)42)28(17-24)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 4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid?
4-[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 4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid is sourced from PubChem (CID 11377447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).