4-(3-bromophenyl)-5-butyl-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid

C24H26BrF3N2O3 — CID 53300721

IUPAC4-(3-bromophenyl)-5-butyl-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid
SMILESCCCCc1c(-c2cccc(Br)c2)ncn1CCc1ccccc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25BrN2O.C2HF3O2/c1-3-4-11-20-22(18-9-7-10-19(23)15-18)24-16-25(20)14-13-17-8-5-6-12-21(17)26-2;3-2(4,5)1(6)7/h5-10,12,15-16H,3-4,11,13-14H2,1-2H3;(H,6,7)
InChIKeyWBENQJQQFQFFOV-UHFFFAOYSA-N
MW527.38 g/mol
LogP6.54
Rot. Bonds8

About 4-(3-bromophenyl)-5-butyl-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid

4-(3-bromophenyl)-5-butyl-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid (PubChem CID 53300721) has the molecular formula C24H26BrF3N2O3 and a molecular weight of 527.38 g/mol. Its IUPAC name is 4-(3-bromophenyl)-5-butyl-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(3-bromophenyl)-5-butyl-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid
PubChem CID53300721
Molecular FormulaC24H26BrF3N2O3
Molecular Weight527.38 g/mol
Exact Mass526.11
IUPAC Name4-(3-bromophenyl)-5-butyl-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid
SMILESCCCCc1c(-c2cccc(Br)c2)ncn1CCc1ccccc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25BrN2O.C2HF3O2/c1-3-4-11-20-22(18-9-7-10-19(23)15-18)24-16-25(20)14-13-17-8-5-6-12-21(17)26-2;3-2(4,5)1(6)7/h5-10,12,15-16H,3-4,11,13-14H2,1-2H3;(H,6,7)
InChIKeyWBENQJQQFQFFOV-UHFFFAOYSA-N
XLogP6.54
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.38
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-5-butyl-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(3-bromophenyl)-5-butyl-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid (CID 53300721) is 4-(3-bromophenyl)-5-butyl-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(3-bromophenyl)-5-butyl-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(3-bromophenyl)-5-butyl-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid is CCCCc1c(-c2cccc(Br)c2)ncn1CCc1ccccc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(3-bromophenyl)-5-butyl-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid?
The InChIKey is WBENQJQQFQFFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O.C2HF3O2/c1-3-4-11-20-22(18-9-7-10-19(23)15-18)24-16-25(20)14-13-17-8-5-6-12-21(17)26-2;3-2(4,5)1(6)7/h5-10,12,15-16H,3-4,11,13-14H2,1-2H3;(H,6,7).
What are the key properties of 4-(3-bromophenyl)-5-butyl-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid?
4-(3-bromophenyl)-5-butyl-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid has a molecular weight of 527.38 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-5-butyl-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53300721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).