4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid

C33H24F6N2O4 — CID 59293892

IUPAC4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid
SMILESCOc1ccc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(Cc3ccc(C(=O)O)cc3)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H24F6N2O4/c1-44-26-11-7-20(8-12-26)28-29(21-9-13-27(45-2)14-10-21)41(18-19-3-5-22(6-4-19)31(42)43)30(40-28)23-15-24(32(34,35)36)17-25(16-23)33(37,38)39/h3-17H,18H2,1-2H3,(H,42,43)
InChIKeyXDZVGEJPDRYNOR-UHFFFAOYSA-N
MW626.55 g/mol
LogP8.69
Rot. Bonds8

About 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid

4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid (PubChem CID 59293892) has the molecular formula C33H24F6N2O4 and a molecular weight of 626.55 g/mol. Its IUPAC name is 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid
PubChem CID59293892
Molecular FormulaC33H24F6N2O4
Molecular Weight626.55 g/mol
Exact Mass626.16
IUPAC Name4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid
SMILESCOc1ccc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(Cc3ccc(C(=O)O)cc3)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H24F6N2O4/c1-44-26-11-7-20(8-12-26)28-29(21-9-13-27(45-2)14-10-21)41(18-19-3-5-22(6-4-19)31(42)43)30(40-28)23-15-24(32(34,35)36)17-25(16-23)33(37,38)39/h3-17H,18H2,1-2H3,(H,42,43)
InChIKeyXDZVGEJPDRYNOR-UHFFFAOYSA-N
XLogP8.69
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.55
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid (CID 59293892) is 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid is COc1ccc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(Cc3ccc(C(=O)O)cc3)c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid?
The InChIKey is XDZVGEJPDRYNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F6N2O4/c1-44-26-11-7-20(8-12-26)28-29(21-9-13-27(45-2)14-10-21)41(18-19-3-5-22(6-4-19)31(42)43)30(40-28)23-15-24(32(34,35)36)17-25(16-23)33(37,38)39/h3-17H,18H2,1-2H3,(H,42,43).
What are the key properties of 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid?
4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid has a molecular weight of 626.55 g/mol, XLogP of 8.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 59293892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).