ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate

C18H21ClN2O3 — CID 19936789

IUPACethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate
SMILESCCCCc1ncc(C=O)n1Cc1ccc(C(=O)OCC)cc1Cl
InChIInChI=1S/C18H21ClN2O3/c1-3-5-6-17-20-10-15(12-22)21(17)11-14-8-7-13(9-16(14)19)18(23)24-4-2/h7-10,12H,3-6,11H2,1-2H3
InChIKeyZXQSDNWYIKNJJO-UHFFFAOYSA-N
MW348.83 g/mol
LogP3.92
Rot. Bonds8

About ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate

ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate (PubChem CID 19936789) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate.

Molecular Properties

Compound Nameethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate
PubChem CID19936789
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Nameethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate
SMILESCCCCc1ncc(C=O)n1Cc1ccc(C(=O)OCC)cc1Cl
InChIInChI=1S/C18H21ClN2O3/c1-3-5-6-17-20-10-15(12-22)21(17)11-14-8-7-13(9-16(14)19)18(23)24-4-2/h7-10,12H,3-6,11H2,1-2H3
InChIKeyZXQSDNWYIKNJJO-UHFFFAOYSA-N
XLogP3.92
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate
CID 19919877
methyl 4-[[2-butyl-5-[(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]-3-chlorobenzoate
CID 67787053
ethyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate
CID 67849152
3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate
CID 86746551
2-butyl-3-[(4-methylphenyl)methyl]imidazole-4-carbaldehyde
CID 143948337
methyl (E)-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]but-3-enoate
CID 10337714
ethyl 3,4-dibutylbenzoate
CID 166060053
[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl] benzoate
CID 23191507
[3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enyl] ethyl carbonate
CID 54308680
ethyl 3-[(2-chloro-4-methoxycarbonylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 18467652
2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 54475887
(2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-4-phenylbutanoic acid
CID 10410027

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate?
The IUPAC name of ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate (CID 19936789) is ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate.
What is the SMILES notation for ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate?
The canonical SMILES for ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate is CCCCc1ncc(C=O)n1Cc1ccc(C(=O)OCC)cc1Cl.
What is the InChIKey of ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate?
The InChIKey is ZXQSDNWYIKNJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-3-5-6-17-20-10-15(12-22)21(17)11-14-8-7-13(9-16(14)19)18(23)24-4-2/h7-10,12H,3-6,11H2,1-2H3.
What are the key properties of ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate?
ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate has a molecular weight of 348.83 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate is sourced from PubChem (CID 19936789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).