[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanoate

C19H25ClN2O2 — CID 21422355

IUPAC[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanoate
SMILESCCCCCCCC(=O)OC(Cn1ccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H25ClN2O2/c1-2-3-4-5-6-7-19(23)24-18(14-22-13-12-21-15-22)16-8-10-17(20)11-9-16/h8-13,15,18H,2-7,14H2,1H3
InChIKeyKEZLCTLFRWPWTB-UHFFFAOYSA-N
MW348.87 g/mol
LogP5.18
Rot. Bonds10

About [1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanoate

[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanoate (PubChem CID 21422355) has the molecular formula C19H25ClN2O2 and a molecular weight of 348.87 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanoate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanoate
PubChem CID21422355
Molecular FormulaC19H25ClN2O2
Molecular Weight348.87 g/mol
Exact Mass348.16
IUPAC Name[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanoate
SMILESCCCCCCCC(=O)OC(Cn1ccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H25ClN2O2/c1-2-3-4-5-6-7-19(23)24-18(14-22-13-12-21-15-22)16-8-10-17(20)11-9-16/h8-13,15,18H,2-7,14H2,1H3
InChIKeyKEZLCTLFRWPWTB-UHFFFAOYSA-N
XLogP5.18
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.87
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanethioate
CID 21422336
1-imidazol-1-ylpropan-2-yl docosanoate
CID 69025225
[1-(3,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2-(4-chlorophenyl)acetate
CID 21422263
ethyl 6-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]hexanoate
CID 139779356
1-[2-(4-chlorophenyl)-2-[(4-chlorophenyl)methoxy]ethyl]imidazole
CID 21443191
(2-imidazol-1-yl-1-phenylethyl) acetate
CID 3242727
1-[2-[(4-chlorophenyl)methylsulfanyl]-3-hexylsulfanylpropyl]imidazole
CID 54114920
S-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] octanethioate;oxalic acid
CID 90672791
[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]-hexoxymethanethione
CID 54137183
[1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl] undecanoate
CID 15391630
1-[2-(4-chlorophenyl)sulfanylheptyl]imidazole
CID 21415296
9-(2-imidazol-1-yl-1-phenylethoxy)nonan-2-one
CID 142869426

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanoate?
The IUPAC name of [1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanoate (CID 21422355) is [1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanoate.
What is the SMILES notation for [1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanoate?
The canonical SMILES for [1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanoate is CCCCCCCC(=O)OC(Cn1ccnc1)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanoate?
The InChIKey is KEZLCTLFRWPWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O2/c1-2-3-4-5-6-7-19(23)24-18(14-22-13-12-21-15-22)16-8-10-17(20)11-9-16/h8-13,15,18H,2-7,14H2,1H3.
What are the key properties of [1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanoate?
[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanoate has a molecular weight of 348.87 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanoate is sourced from PubChem (CID 21422355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).