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

C31H23Cl2FN2O2 — CID 143094792

IUPAC4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3ccc(CF)cc3)cc2)cc1
InChIInChI=1S/C31H23Cl2FN2O2/c32-26-13-14-27(28(33)16-26)29-19-36(18-22-5-11-25(12-6-22)31(37)38)30(35-29)15-20-1-7-23(8-2-20)24-9-3-21(17-34)4-10-24/h1-14,16,19H,15,17-18H2,(H,37,38)
InChIKeyXHPJBARYRPANOJ-UHFFFAOYSA-N
MW545.44 g/mol
LogP8.33
Rot. Bonds8

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

4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 143094792) has the molecular formula C31H23Cl2FN2O2 and a molecular weight of 545.44 g/mol. Its IUPAC name is 4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID143094792
Molecular FormulaC31H23Cl2FN2O2
Molecular Weight545.44 g/mol
Exact Mass544.11
IUPAC Name4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3ccc(CF)cc3)cc2)cc1
InChIInChI=1S/C31H23Cl2FN2O2/c32-26-13-14-27(28(33)16-26)29-19-36(18-22-5-11-25(12-6-22)31(37)38)30(35-29)15-20-1-7-23(8-2-20)24-9-3-21(17-34)4-10-24/h1-14,16,19H,15,17-18H2,(H,37,38)
InChIKeyXHPJBARYRPANOJ-UHFFFAOYSA-N
XLogP8.33
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.44
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[2-[[4-(3-aminophenyl)phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid
CID 141121313
4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid
CID 58231185
1-benzyl-4-(2,4-dichlorophenyl)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole
CID 141094182
4-[[2-[(E)-2-[4-(4-tert-butylphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid
CID 58231191
3-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-5-(trifluoromethylsulfonylamino)benzoic acid
CID 11319963
4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-(3-methylsulfanylphenyl)phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
CID 142933599
5-[4-(2,4-dichlorophenyl)-2-[[4-(4-hydroxyphenyl)phenyl]methyl]imidazol-1-yl]-2-(trifluoromethyl)benzoic acid
CID 52918806
5-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonylamino)benzoic acid
CID 11787300
2-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(4-fluorophenyl)acetic acid
CID 58231248
4-[[4-(2,4-dichlorophenyl)-2-[[4-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenoxy]methyl]imidazol-1-yl]methyl]benzoic acid
CID 58231403
4-[[2-[2-[4-(3-amino-4-methoxyphenyl)phenyl]ethenyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoic acid
CID 67118006
3-amino-4-[4-[4-[[4-(2,4-dichlorophenyl)-1-ethylimidazol-2-yl]methyl]phenyl]phenoxy]-2-(trifluoromethylsulfonyl)benzoic acid
CID 67118145

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid (CID 143094792) is 4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2Cc2ccc(-c3ccc(CF)cc3)cc2)cc1.
What is the InChIKey of 4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is XHPJBARYRPANOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Cl2FN2O2/c32-26-13-14-27(28(33)16-26)29-19-36(18-22-5-11-25(12-6-22)31(37)38)30(35-29)15-20-1-7-23(8-2-20)24-9-3-21(17-34)4-10-24/h1-14,16,19H,15,17-18H2,(H,37,38).
What are the key properties of 4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid?
4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 545.44 g/mol, XLogP of 8.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-dichlorophenyl)-2-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 143094792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).