methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate

C17H20N2O3 — CID 10334966

IUPACmethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate
SMILESCCCCc1ncc(C=O)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H20N2O3/c1-3-4-5-16-18-10-15(12-20)19(16)11-13-6-8-14(9-7-13)17(21)22-2/h6-10,12H,3-5,11H2,1-2H3
InChIKeyFYHJBMSPUBQYOJ-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.87
Rot. Bonds7

About methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate

methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate (PubChem CID 10334966) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate
PubChem CID10334966
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Namemethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate
SMILESCCCCc1ncc(C=O)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H20N2O3/c1-3-4-5-16-18-10-15(12-20)19(16)11-13-6-8-14(9-7-13)17(21)22-2/h6-10,12H,3-5,11H2,1-2H3
InChIKeyFYHJBMSPUBQYOJ-UHFFFAOYSA-N
XLogP2.87
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate (CID 10334966) is methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate is CCCCc1ncc(C=O)n1Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate?
The InChIKey is FYHJBMSPUBQYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-3-4-5-16-18-10-15(12-20)19(16)11-13-6-8-14(9-7-13)17(21)22-2/h6-10,12H,3-5,11H2,1-2H3.
What are the key properties of methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate?
methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate has a molecular weight of 300.36 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate is sourced from PubChem (CID 10334966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).