5-[3-(3-pent-2-en-3-ylphenoxy)propyl]-1H-imidazole;2,2,2-trifluoroacetic acid

C19H23F3N2O3 — CID 69026615

IUPAC5-[3-(3-pent-2-en-3-ylphenoxy)propyl]-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESCC=C(CC)c1cccc(OCCCc2cnc[nH]2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N2O.C2HF3O2/c1-3-14(4-2)15-7-5-9-17(11-15)20-10-6-8-16-12-18-13-19-16;3-2(4,5)1(6)7/h3,5,7,9,11-13H,4,6,8,10H2,1-2H3,(H,18,19);(H,6,7)
InChIKeyRMKHTQJFPJXQPS-UHFFFAOYSA-N
MW384.40 g/mol
LogP4.87
Rot. Bonds7

About 5-[3-(3-pent-2-en-3-ylphenoxy)propyl]-1H-imidazole;2,2,2-trifluoroacetic acid

5-[3-(3-pent-2-en-3-ylphenoxy)propyl]-1H-imidazole;2,2,2-trifluoroacetic acid (PubChem CID 69026615) has the molecular formula C19H23F3N2O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is 5-[3-(3-pent-2-en-3-ylphenoxy)propyl]-1H-imidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[3-(3-pent-2-en-3-ylphenoxy)propyl]-1H-imidazole;2,2,2-trifluoroacetic acid
PubChem CID69026615
Molecular FormulaC19H23F3N2O3
Molecular Weight384.40 g/mol
Exact Mass384.17
IUPAC Name5-[3-(3-pent-2-en-3-ylphenoxy)propyl]-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESCC=C(CC)c1cccc(OCCCc2cnc[nH]2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N2O.C2HF3O2/c1-3-14(4-2)15-7-5-9-17(11-15)20-10-6-8-16-12-18-13-19-16;3-2(4,5)1(6)7/h3,5,7,9,11-13H,4,6,8,10H2,1-2H3,(H,18,19);(H,6,7)
InChIKeyRMKHTQJFPJXQPS-UHFFFAOYSA-N
XLogP4.87
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[3-[3-[(Z)-pent-2-en-3-yl]phenoxy]propyl]-1H-imidazole;2,2,2-trifluoroacetic acid
CID 21193554
1-[3-[2-(1H-imidazol-5-yl)ethoxy]phenyl]propan-1-one
CID 21193610
bis[1-[3-[3-(1H-imidazol-5-yl)propoxy]phenyl]ethylideneamino] oxalate
CID 173285706
3-[3-(1H-imidazol-5-yl)propoxy]phenol;oxalic acid
CID 21193622
3-(3-hydroxypentan-3-yl)phenol;3-(1-methylimidazol-4-yl)propan-1-ol;1-methyl-4-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]imidazole;bis(5-[3-[3-[(E)-pent-2-en-3-yl]phenoxy]propyl]-1H-imidazole)
CID 91425874
1-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-2-phenylethanone
CID 10567715
3-(1H-imidazol-5-yl)propyl N-(3-acetylphenyl)carbamate
CID 11808309
5-[3-(2-phenoxyphenoxy)propyl]-1H-imidazole
CID 67692655
4-hydroxy-4-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]butan-2-one
CID 69022253
3-(1H-imidazol-5-yl)propyl N-(trifluoromethyl)carbamate
CID 19710619
2,2-dimethyl-3-(3-octadecoxyphenyl)-3-oxopropanoic acid
CID 23036063
propyl 2-(1H-imidazol-5-ylmethoxy)-4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid
CID 175107701

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-pent-2-en-3-ylphenoxy)propyl]-1H-imidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[3-(3-pent-2-en-3-ylphenoxy)propyl]-1H-imidazole;2,2,2-trifluoroacetic acid (CID 69026615) is 5-[3-(3-pent-2-en-3-ylphenoxy)propyl]-1H-imidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[3-(3-pent-2-en-3-ylphenoxy)propyl]-1H-imidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[3-(3-pent-2-en-3-ylphenoxy)propyl]-1H-imidazole;2,2,2-trifluoroacetic acid is CC=C(CC)c1cccc(OCCCc2cnc[nH]2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[3-(3-pent-2-en-3-ylphenoxy)propyl]-1H-imidazole;2,2,2-trifluoroacetic acid?
The InChIKey is RMKHTQJFPJXQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O.C2HF3O2/c1-3-14(4-2)15-7-5-9-17(11-15)20-10-6-8-16-12-18-13-19-16;3-2(4,5)1(6)7/h3,5,7,9,11-13H,4,6,8,10H2,1-2H3,(H,18,19);(H,6,7).
What are the key properties of 5-[3-(3-pent-2-en-3-ylphenoxy)propyl]-1H-imidazole;2,2,2-trifluoroacetic acid?
5-[3-(3-pent-2-en-3-ylphenoxy)propyl]-1H-imidazole;2,2,2-trifluoroacetic acid has a molecular weight of 384.40 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-pent-2-en-3-ylphenoxy)propyl]-1H-imidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69026615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).