5-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-nitrophenoxy)phenyl]phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid

C36H22Cl2F3N3O5 — CID 58231317

IUPAC5-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-nitrophenoxy)phenyl]phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(-n2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)cc2)ccc1C(F)(F)F
InChIInChI=1S/C36H22Cl2F3N3O5/c37-24-7-15-29(32(38)18-24)33-20-43(26-10-16-31(36(39,40)41)30(19-26)35(45)46)34(42-33)17-21-1-3-22(4-2-21)23-5-11-27(12-6-23)49-28-13-8-25(9-14-28)44(47)48/h1-16,18-20H,17H2,(H,45,46)
InChIKeyWJMVFKWPYIUASC-UHFFFAOYSA-N
MW704.49 g/mol
LogP10.52
Rot. Bonds9

About 5-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-nitrophenoxy)phenyl]phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid

5-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-nitrophenoxy)phenyl]phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid (PubChem CID 58231317) has the molecular formula C36H22Cl2F3N3O5 and a molecular weight of 704.49 g/mol. Its IUPAC name is 5-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-nitrophenoxy)phenyl]phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-nitrophenoxy)phenyl]phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid
PubChem CID58231317
Molecular FormulaC36H22Cl2F3N3O5
Molecular Weight704.49 g/mol
Exact Mass703.09
IUPAC Name5-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-nitrophenoxy)phenyl]phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(-n2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)cc2)ccc1C(F)(F)F
InChIInChI=1S/C36H22Cl2F3N3O5/c37-24-7-15-29(32(38)18-24)33-20-43(26-10-16-31(36(39,40)41)30(19-26)35(45)46)34(42-33)17-21-1-3-22(4-2-21)23-5-11-27(12-6-23)49-28-13-8-25(9-14-28)44(47)48/h1-16,18-20H,17H2,(H,45,46)
InChIKeyWJMVFKWPYIUASC-UHFFFAOYSA-N
XLogP10.52
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.49
LogP ≤ 510.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-nitrophenoxy)phenyl]phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-nitrophenoxy)phenyl]phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid (CID 58231317) is 5-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-nitrophenoxy)phenyl]phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-nitrophenoxy)phenyl]phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-nitrophenoxy)phenyl]phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid is O=C(O)c1cc(-n2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)cc2)ccc1C(F)(F)F.
What is the InChIKey of 5-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-nitrophenoxy)phenyl]phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is WJMVFKWPYIUASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22Cl2F3N3O5/c37-24-7-15-29(32(38)18-24)33-20-43(26-10-16-31(36(39,40)41)30(19-26)35(45)46)34(42-33)17-21-1-3-22(4-2-21)23-5-11-27(12-6-23)49-28-13-8-25(9-14-28)44(47)48/h1-16,18-20H,17H2,(H,45,46).
What are the key properties of 5-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-nitrophenoxy)phenyl]phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid?
5-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-nitrophenoxy)phenyl]phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 704.49 g/mol, XLogP of 10.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,4-dichlorophenyl)-2-[[4-[4-(4-nitrophenoxy)phenyl]phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 58231317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).