methyl 3-(2-butyl-4-chloro-1H-imidazol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

C17H28BClN2O4 — CID 170816576

IUPACmethyl 3-(2-butyl-4-chloro-1H-imidazol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCCCCc1nc(Cl)c(C(CC(=O)OC)B2OC(C)(C)C(C)(C)O2)[nH]1
InChIInChI=1S/C17H28BClN2O4/c1-7-8-9-12-20-14(15(19)21-12)11(10-13(22)23-6)18-24-16(2,3)17(4,5)25-18/h11H,7-10H2,1-6H3,(H,20,21)
InChIKeyGOFLUMDKWUDISM-UHFFFAOYSA-N
MW370.69 g/mol
LogP3.68
Rot. Bonds7

About methyl 3-(2-butyl-4-chloro-1H-imidazol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

methyl 3-(2-butyl-4-chloro-1H-imidazol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (PubChem CID 170816576) has the molecular formula C17H28BClN2O4 and a molecular weight of 370.69 g/mol. Its IUPAC name is methyl 3-(2-butyl-4-chloro-1H-imidazol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-butyl-4-chloro-1H-imidazol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
PubChem CID170816576
Molecular FormulaC17H28BClN2O4
Molecular Weight370.69 g/mol
Exact Mass370.18
IUPAC Namemethyl 3-(2-butyl-4-chloro-1H-imidazol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCCCCc1nc(Cl)c(C(CC(=O)OC)B2OC(C)(C)C(C)(C)O2)[nH]1
InChIInChI=1S/C17H28BClN2O4/c1-7-8-9-12-20-14(15(19)21-12)11(10-13(22)23-6)18-24-16(2,3)17(4,5)25-18/h11H,7-10H2,1-6H3,(H,20,21)
InChIKeyGOFLUMDKWUDISM-UHFFFAOYSA-N
XLogP3.68
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.69
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-butyl-4-chloro-1H-imidazol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The IUPAC name of methyl 3-(2-butyl-4-chloro-1H-imidazol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (CID 170816576) is methyl 3-(2-butyl-4-chloro-1H-imidazol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.
What is the SMILES notation for methyl 3-(2-butyl-4-chloro-1H-imidazol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The canonical SMILES for methyl 3-(2-butyl-4-chloro-1H-imidazol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is CCCCc1nc(Cl)c(C(CC(=O)OC)B2OC(C)(C)C(C)(C)O2)[nH]1.
What is the InChIKey of methyl 3-(2-butyl-4-chloro-1H-imidazol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The InChIKey is GOFLUMDKWUDISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BClN2O4/c1-7-8-9-12-20-14(15(19)21-12)11(10-13(22)23-6)18-24-16(2,3)17(4,5)25-18/h11H,7-10H2,1-6H3,(H,20,21).
What are the key properties of methyl 3-(2-butyl-4-chloro-1H-imidazol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
methyl 3-(2-butyl-4-chloro-1H-imidazol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate has a molecular weight of 370.69 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-butyl-4-chloro-1H-imidazol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is sourced from PubChem (CID 170816576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).