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

C33H23Cl2F3N2O3 — CID 67049558

IUPACmethyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2C=Cc2ccc(-c3cccc(OC(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C33H23Cl2F3N2O3/c1-42-32(41)24-12-7-22(8-13-24)19-40-20-30(28-15-14-26(34)18-29(28)35)39-31(40)16-9-21-5-10-23(11-6-21)25-3-2-4-27(17-25)43-33(36,37)38/h2-18,20H,19H2,1H3
InChIKeyFHEUIDNNXCXDBN-UHFFFAOYSA-N
MW623.46 g/mol
LogP9.43
Rot. Bonds8

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

methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate (PubChem CID 67049558) has the molecular formula C33H23Cl2F3N2O3 and a molecular weight of 623.46 g/mol. Its IUPAC name is methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate
PubChem CID67049558
Molecular FormulaC33H23Cl2F3N2O3
Molecular Weight623.46 g/mol
Exact Mass622.10
IUPAC Namemethyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2C=Cc2ccc(-c3cccc(OC(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C33H23Cl2F3N2O3/c1-42-32(41)24-12-7-22(8-13-24)19-40-20-30(28-15-14-26(34)18-29(28)35)39-31(40)16-9-21-5-10-23(11-6-21)25-3-2-4-27(17-25)43-33(36,37)38/h2-18,20H,19H2,1H3
InChIKeyFHEUIDNNXCXDBN-UHFFFAOYSA-N
XLogP9.43
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.46
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate (CID 67049558) is methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2C=Cc2ccc(-c3cccc(OC(F)(F)F)c3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate?
The InChIKey is FHEUIDNNXCXDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23Cl2F3N2O3/c1-42-32(41)24-12-7-22(8-13-24)19-40-20-30(28-15-14-26(34)18-29(28)35)39-31(40)16-9-21-5-10-23(11-6-21)25-3-2-4-27(17-25)43-33(36,37)38/h2-18,20H,19H2,1H3.
What are the key properties of methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate?
methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 623.46 g/mol, XLogP of 9.43, 8 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-[3-(trifluoromethoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 67049558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).