methyl 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate

C33H24Cl2F3N3O3S — CID 142933539

IUPACmethyl 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2/C=C/c2ccc(NS(=O)c3cccc(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C33H24Cl2F3N3O3S/c1-44-32(42)23-10-5-22(6-11-23)19-41-20-30(28-15-12-25(34)18-29(28)35)39-31(41)16-9-21-7-13-26(14-8-21)40-45(43)27-4-2-3-24(17-27)33(36,37)38/h2-18,20,40H,19H2,1H3/b16-9+
InChIKeyCTYJFZRGDQXCRU-CXUHLZMHSA-N
MW670.54 g/mol
LogP9.02
Rot. Bonds9

About methyl 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate

methyl 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate (PubChem CID 142933539) has the molecular formula C33H24Cl2F3N3O3S and a molecular weight of 670.54 g/mol. Its IUPAC name is methyl 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate
PubChem CID142933539
Molecular FormulaC33H24Cl2F3N3O3S
Molecular Weight670.54 g/mol
Exact Mass669.09
IUPAC Namemethyl 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2/C=C/c2ccc(NS(=O)c3cccc(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C33H24Cl2F3N3O3S/c1-44-32(42)23-10-5-22(6-11-23)19-41-20-30(28-15-12-25(34)18-29(28)35)39-31(41)16-9-21-7-13-26(14-8-21)40-45(43)27-4-2-3-24(17-27)33(36,37)38/h2-18,20,40H,19H2,1H3/b16-9+
InChIKeyCTYJFZRGDQXCRU-CXUHLZMHSA-N
XLogP9.02
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.54
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate (CID 142933539) is methyl 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2/C=C/c2ccc(NS(=O)c3cccc(C(F)(F)F)c3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate?
The InChIKey is CTYJFZRGDQXCRU-CXUHLZMHSA-N. The full InChI is InChI=1S/C33H24Cl2F3N3O3S/c1-44-32(42)23-10-5-22(6-11-23)19-41-20-30(28-15-12-25(34)18-29(28)35)39-31(41)16-9-21-7-13-26(14-8-21)40-45(43)27-4-2-3-24(17-27)33(36,37)38/h2-18,20,40H,19H2,1H3/b16-9+.
What are the key properties of methyl 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate?
methyl 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 670.54 g/mol, XLogP of 9.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[[3-(trifluoromethyl)phenyl]sulfinylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 142933539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).