4-[[4-(2,6-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid

C32H21Cl2F3N2O2 — CID 58231260

IUPAC4-[[4-(2,6-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cc(-c3c(Cl)cccc3Cl)nc2/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C32H21Cl2F3N2O2/c33-26-5-2-6-27(34)30(26)28-19-39(18-21-9-14-23(15-10-21)31(40)41)29(38-28)16-11-20-7-12-22(13-8-20)24-3-1-4-25(17-24)32(35,36)37/h1-17,19H,18H2,(H,40,41)/b16-11+
InChIKeyXOSPKXYFSTZBLM-LFIBNONCSA-N
MW593.43 g/mol
LogP9.46
Rot. Bonds7

About 4-[[4-(2,6-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid

4-[[4-(2,6-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 58231260) has the molecular formula C32H21Cl2F3N2O2 and a molecular weight of 593.43 g/mol. Its IUPAC name is 4-[[4-(2,6-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2,6-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID58231260
Molecular FormulaC32H21Cl2F3N2O2
Molecular Weight593.43 g/mol
Exact Mass592.09
IUPAC Name4-[[4-(2,6-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cc(-c3c(Cl)cccc3Cl)nc2/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C32H21Cl2F3N2O2/c33-26-5-2-6-27(34)30(26)28-19-39(18-21-9-14-23(15-10-21)31(40)41)29(38-28)16-11-20-7-12-22(13-8-20)24-3-1-4-25(17-24)32(35,36)37/h1-17,19H,18H2,(H,40,41)/b16-11+
InChIKeyXOSPKXYFSTZBLM-LFIBNONCSA-N
XLogP9.46
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.43
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,6-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(2,6-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid (CID 58231260) is 4-[[4-(2,6-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(2,6-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(2,6-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2cc(-c3c(Cl)cccc3Cl)nc2/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1.
What is the InChIKey of 4-[[4-(2,6-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is XOSPKXYFSTZBLM-LFIBNONCSA-N. The full InChI is InChI=1S/C32H21Cl2F3N2O2/c33-26-5-2-6-27(34)30(26)28-19-39(18-21-9-14-23(15-10-21)31(40)41)29(38-28)16-11-20-7-12-22(13-8-20)24-3-1-4-25(17-24)32(35,36)37/h1-17,19H,18H2,(H,40,41)/b16-11+.
What are the key properties of 4-[[4-(2,6-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid?
4-[[4-(2,6-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 593.43 g/mol, XLogP of 9.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,6-dichlorophenyl)-2-[(E)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 58231260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).