4-[[4-(2-chloro-4-fluorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid

C32H21ClF4N2O2 — CID 58231139

IUPAC4-[[4-(2-chloro-4-fluorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cc(-c3ccc(F)cc3Cl)nc2/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C32H21ClF4N2O2/c33-28-17-26(34)13-14-27(28)29-19-39(18-21-6-11-23(12-7-21)31(40)41)30(38-29)15-8-20-4-9-22(10-5-20)24-2-1-3-25(16-24)32(35,36)37/h1-17,19H,18H2,(H,40,41)/b15-8+
InChIKeyDDVRZULCYAZJEI-OVCLIPMQSA-N
MW576.98 g/mol
LogP8.95
Rot. Bonds7

About 4-[[4-(2-chloro-4-fluorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid

4-[[4-(2-chloro-4-fluorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 58231139) has the molecular formula C32H21ClF4N2O2 and a molecular weight of 576.98 g/mol. Its IUPAC name is 4-[[4-(2-chloro-4-fluorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-chloro-4-fluorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID58231139
Molecular FormulaC32H21ClF4N2O2
Molecular Weight576.98 g/mol
Exact Mass576.12
IUPAC Name4-[[4-(2-chloro-4-fluorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cc(-c3ccc(F)cc3Cl)nc2/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C32H21ClF4N2O2/c33-28-17-26(34)13-14-27(28)29-19-39(18-21-6-11-23(12-7-21)31(40)41)30(38-29)15-8-20-4-9-22(10-5-20)24-2-1-3-25(16-24)32(35,36)37/h1-17,19H,18H2,(H,40,41)/b15-8+
InChIKeyDDVRZULCYAZJEI-OVCLIPMQSA-N
XLogP8.95
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.98
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chloro-4-fluorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(2-chloro-4-fluorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid (CID 58231139) is 4-[[4-(2-chloro-4-fluorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(2-chloro-4-fluorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(2-chloro-4-fluorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2cc(-c3ccc(F)cc3Cl)nc2/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1.
What is the InChIKey of 4-[[4-(2-chloro-4-fluorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is DDVRZULCYAZJEI-OVCLIPMQSA-N. The full InChI is InChI=1S/C32H21ClF4N2O2/c33-28-17-26(34)13-14-27(28)29-19-39(18-21-6-11-23(12-7-21)31(40)41)30(38-29)15-8-20-4-9-22(10-5-20)24-2-1-3-25(16-24)32(35,36)37/h1-17,19H,18H2,(H,40,41)/b15-8+.
What are the key properties of 4-[[4-(2-chloro-4-fluorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?
4-[[4-(2-chloro-4-fluorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 576.98 g/mol, XLogP of 8.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chloro-4-fluorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 58231139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).