methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate

C36H29Cl2F3N2O3 — CID 67049193

IUPACmethyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2C=Cc2ccc(-c3ccc(OCCCC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C36H29Cl2F3N2O3/c1-45-35(44)28-10-5-25(6-11-28)22-43-23-33(31-17-14-29(37)21-32(31)38)42-34(43)18-7-24-3-8-26(9-4-24)27-12-15-30(16-13-27)46-20-2-19-36(39,40)41/h3-18,21,23H,2,19-20,22H2,1H3
InChIKeyZFTXBNKZVLNXEK-UHFFFAOYSA-N
MW665.54 g/mol
LogP10.25
Rot. Bonds11

About methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate

methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate (PubChem CID 67049193) has the molecular formula C36H29Cl2F3N2O3 and a molecular weight of 665.54 g/mol. Its IUPAC name is methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate
PubChem CID67049193
Molecular FormulaC36H29Cl2F3N2O3
Molecular Weight665.54 g/mol
Exact Mass664.15
IUPAC Namemethyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2C=Cc2ccc(-c3ccc(OCCCC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C36H29Cl2F3N2O3/c1-45-35(44)28-10-5-25(6-11-28)22-43-23-33(31-17-14-29(37)21-32(31)38)42-34(43)18-7-24-3-8-26(9-4-24)27-12-15-30(16-13-27)46-20-2-19-36(39,40)41/h3-18,21,23H,2,19-20,22H2,1H3
InChIKeyZFTXBNKZVLNXEK-UHFFFAOYSA-N
XLogP10.25
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.54
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate (CID 67049193) is methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2C=Cc2ccc(-c3ccc(OCCCC(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate?
The InChIKey is ZFTXBNKZVLNXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29Cl2F3N2O3/c1-45-35(44)28-10-5-25(6-11-28)22-43-23-33(31-17-14-29(37)21-32(31)38)42-34(43)18-7-24-3-8-26(9-4-24)27-12-15-30(16-13-27)46-20-2-19-36(39,40)41/h3-18,21,23H,2,19-20,22H2,1H3.
What are the key properties of methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate?
methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 665.54 g/mol, XLogP of 10.25, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 67049193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).