butyl 4-[1-(1H-imidazol-2-yl)butyl]benzoate

C18H24N2O2 — CID 69125328

IUPACbutyl 4-[1-(1H-imidazol-2-yl)butyl]benzoate
SMILESCCCCOC(=O)c1ccc(C(CCC)c2ncc[nH]2)cc1
InChIInChI=1S/C18H24N2O2/c1-3-5-13-22-18(21)15-9-7-14(8-10-15)16(6-4-2)17-19-11-12-20-17/h7-12,16H,3-6,13H2,1-2H3,(H,19,20)
InChIKeyVBLLFJCKJSHUTE-UHFFFAOYSA-N
MW300.40 g/mol
LogP4.30
Rot. Bonds8

About butyl 4-[1-(1H-imidazol-2-yl)butyl]benzoate

butyl 4-[1-(1H-imidazol-2-yl)butyl]benzoate (PubChem CID 69125328) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is butyl 4-[1-(1H-imidazol-2-yl)butyl]benzoate.

Molecular Properties

Compound Namebutyl 4-[1-(1H-imidazol-2-yl)butyl]benzoate
PubChem CID69125328
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Namebutyl 4-[1-(1H-imidazol-2-yl)butyl]benzoate
SMILESCCCCOC(=O)c1ccc(C(CCC)c2ncc[nH]2)cc1
InChIInChI=1S/C18H24N2O2/c1-3-5-13-22-18(21)15-9-7-14(8-10-15)16(6-4-2)17-19-11-12-20-17/h7-12,16H,3-6,13H2,1-2H3,(H,19,20)
InChIKeyVBLLFJCKJSHUTE-UHFFFAOYSA-N
XLogP4.30
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-[butoxy(hydroxy)methyl]benzoate
CID 134568842
butyl N-[(1S)-1-(1H-imidazol-2-yl)ethyl]carbamate
CID 139947377
(111C)butyl benzoate
CID 11994383
butyl 4-(dicyanomethyl)benzoate
CID 102386818
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
CID 150615492
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658

Frequently Asked Questions

What is the IUPAC name of butyl 4-[1-(1H-imidazol-2-yl)butyl]benzoate?
The IUPAC name of butyl 4-[1-(1H-imidazol-2-yl)butyl]benzoate (CID 69125328) is butyl 4-[1-(1H-imidazol-2-yl)butyl]benzoate.
What is the SMILES notation for butyl 4-[1-(1H-imidazol-2-yl)butyl]benzoate?
The canonical SMILES for butyl 4-[1-(1H-imidazol-2-yl)butyl]benzoate is CCCCOC(=O)c1ccc(C(CCC)c2ncc[nH]2)cc1.
What is the InChIKey of butyl 4-[1-(1H-imidazol-2-yl)butyl]benzoate?
The InChIKey is VBLLFJCKJSHUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-3-5-13-22-18(21)15-9-7-14(8-10-15)16(6-4-2)17-19-11-12-20-17/h7-12,16H,3-6,13H2,1-2H3,(H,19,20).
What are the key properties of butyl 4-[1-(1H-imidazol-2-yl)butyl]benzoate?
butyl 4-[1-(1H-imidazol-2-yl)butyl]benzoate has a molecular weight of 300.40 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[1-(1H-imidazol-2-yl)butyl]benzoate is sourced from PubChem (CID 69125328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).