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

C32H24Cl2F3N3O5S — CID 67118145

IUPAC3-amino-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonyl)benzoic acid
SMILESCCn1cc(-c2ccc(Cl)cc2Cl)nc1Cc1ccc(-c2ccc(Oc3ccc(C(=O)O)c(S(=O)(=O)C(F)(F)F)c3N)cc2)cc1
InChIInChI=1S/C32H24Cl2F3N3O5S/c1-2-40-17-26(23-12-9-21(33)16-25(23)34)39-28(40)15-18-3-5-19(6-4-18)20-7-10-22(11-8-20)45-27-14-13-24(31(41)42)30(29(27)38)46(43,44)32(35,36)37/h3-14,16-17H,2,15,38H2,1H3,(H,41,42)
InChIKeyOIKQTTATZCRJAY-UHFFFAOYSA-N
MW690.53 g/mol
LogP8.50
Rot. Bonds9

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

3-amino-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonyl)benzoic acid (PubChem CID 67118145) has the molecular formula C32H24Cl2F3N3O5S and a molecular weight of 690.53 g/mol. Its IUPAC name is 3-amino-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name3-amino-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonyl)benzoic acid
PubChem CID67118145
Molecular FormulaC32H24Cl2F3N3O5S
Molecular Weight690.53 g/mol
Exact Mass689.08
IUPAC Name3-amino-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonyl)benzoic acid
SMILESCCn1cc(-c2ccc(Cl)cc2Cl)nc1Cc1ccc(-c2ccc(Oc3ccc(C(=O)O)c(S(=O)(=O)C(F)(F)F)c3N)cc2)cc1
InChIInChI=1S/C32H24Cl2F3N3O5S/c1-2-40-17-26(23-12-9-21(33)16-25(23)34)39-28(40)15-18-3-5-19(6-4-18)20-7-10-22(11-8-20)45-27-14-13-24(31(41)42)30(29(27)38)46(43,44)32(35,36)37/h3-14,16-17H,2,15,38H2,1H3,(H,41,42)
InChIKeyOIKQTTATZCRJAY-UHFFFAOYSA-N
XLogP8.50
TPSA124.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.53
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-benzylsulfonyl-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]benzoic acid
CID 67117891
5-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid
CID 11787300
3-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-5-(trifluoromethylsulfonylamino)benzoic acid
CID 11319963
2-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(4-fluorophenyl)acetic acid
CID 58231248
5-[4-(2,4-dichlorophenyl)-2-[[4-[4-[4-(trifluoromethyl)phenoxy]phenyl]phenyl]methyl]imidazol-1-yl]-2-methylsulfonylbenzoic acid
CID 58231150
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-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethyl)benzoic acid
CID 58212033
4-[[2-[[4-(3-aminophenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid
CID 141121313
5-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-nitrophenoxy)phenyl]phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid
CID 58231317
5-[4-[4-[2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid
CID 67049006
5-[4-[4-[(E)-2-[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]-2-(methanesulfonamido)benzoic acid
CID 10258687

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonyl)benzoic acid?
The IUPAC name of 3-amino-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonyl)benzoic acid (CID 67118145) is 3-amino-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonyl)benzoic acid.
What is the SMILES notation for 3-amino-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonyl)benzoic acid?
The canonical SMILES for 3-amino-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonyl)benzoic acid is CCn1cc(-c2ccc(Cl)cc2Cl)nc1Cc1ccc(-c2ccc(Oc3ccc(C(=O)O)c(S(=O)(=O)C(F)(F)F)c3N)cc2)cc1.
What is the InChIKey of 3-amino-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonyl)benzoic acid?
The InChIKey is OIKQTTATZCRJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24Cl2F3N3O5S/c1-2-40-17-26(23-12-9-21(33)16-25(23)34)39-28(40)15-18-3-5-19(6-4-18)20-7-10-22(11-8-20)45-27-14-13-24(31(41)42)30(29(27)38)46(43,44)32(35,36)37/h3-14,16-17H,2,15,38H2,1H3,(H,41,42).
What are the key properties of 3-amino-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonyl)benzoic acid?
3-amino-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonyl)benzoic acid has a molecular weight of 690.53 g/mol, XLogP of 8.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonyl)benzoic acid is sourced from PubChem (CID 67118145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).