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

C24H26ClF3N2O3 — CID 53300700

IUPAC5-butyl-4-(4-chlorophenyl)-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid
SMILESCCCCc1c(-c2ccc(Cl)cc2)ncn1CCc1ccccc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25ClN2O.C2HF3O2/c1-3-4-8-20-22(18-10-12-19(23)13-11-18)24-16-25(20)15-14-17-7-5-6-9-21(17)26-2;3-2(4,5)1(6)7/h5-7,9-13,16H,3-4,8,14-15H2,1-2H3;(H,6,7)
InChIKeySSUOFBVRDSZSPN-UHFFFAOYSA-N
MW482.93 g/mol
LogP6.43
Rot. Bonds8

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

5-butyl-4-(4-chlorophenyl)-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid (PubChem CID 53300700) has the molecular formula C24H26ClF3N2O3 and a molecular weight of 482.93 g/mol. Its IUPAC name is 5-butyl-4-(4-chlorophenyl)-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-butyl-4-(4-chlorophenyl)-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid
PubChem CID53300700
Molecular FormulaC24H26ClF3N2O3
Molecular Weight482.93 g/mol
Exact Mass482.16
IUPAC Name5-butyl-4-(4-chlorophenyl)-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid
SMILESCCCCc1c(-c2ccc(Cl)cc2)ncn1CCc1ccccc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25ClN2O.C2HF3O2/c1-3-4-8-20-22(18-10-12-19(23)13-11-18)24-16-25(20)15-14-17-7-5-6-9-21(17)26-2;3-2(4,5)1(6)7/h5-7,9-13,16H,3-4,8,14-15H2,1-2H3;(H,6,7)
InChIKeySSUOFBVRDSZSPN-UHFFFAOYSA-N
XLogP6.43
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.93
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-(4-chlorophenyl)-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-butyl-4-(4-chlorophenyl)-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid (CID 53300700) is 5-butyl-4-(4-chlorophenyl)-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-butyl-4-(4-chlorophenyl)-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-butyl-4-(4-chlorophenyl)-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid is CCCCc1c(-c2ccc(Cl)cc2)ncn1CCc1ccccc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 5-butyl-4-(4-chlorophenyl)-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid?
The InChIKey is SSUOFBVRDSZSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O.C2HF3O2/c1-3-4-8-20-22(18-10-12-19(23)13-11-18)24-16-25(20)15-14-17-7-5-6-9-21(17)26-2;3-2(4,5)1(6)7/h5-7,9-13,16H,3-4,8,14-15H2,1-2H3;(H,6,7).
What are the key properties of 5-butyl-4-(4-chlorophenyl)-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid?
5-butyl-4-(4-chlorophenyl)-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid has a molecular weight of 482.93 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-(4-chlorophenyl)-1-[2-(2-methoxyphenyl)ethyl]imidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53300700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).