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

C13H11FN2O3 — CID 165454218

IUPACmethyl 5-fluoro-2-[(4-formylimidazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1cc(F)ccc1Cn1cnc(C=O)c1
InChIInChI=1S/C13H11FN2O3/c1-19-13(18)12-4-10(14)3-2-9(12)5-16-6-11(7-17)15-8-16/h2-4,6-8H,5H2,1H3
InChIKeyRJWYCBUAXZURBG-UHFFFAOYSA-N
MW262.24 g/mol
LogP1.67
Rot. Bonds4

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

methyl 5-fluoro-2-[(4-formylimidazol-1-yl)methyl]benzoate (PubChem CID 165454218) has the molecular formula C13H11FN2O3 and a molecular weight of 262.24 g/mol. Its IUPAC name is methyl 5-fluoro-2-[(4-formylimidazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-[(4-formylimidazol-1-yl)methyl]benzoate
PubChem CID165454218
Molecular FormulaC13H11FN2O3
Molecular Weight262.24 g/mol
Exact Mass262.08
IUPAC Namemethyl 5-fluoro-2-[(4-formylimidazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1cc(F)ccc1Cn1cnc(C=O)c1
InChIInChI=1S/C13H11FN2O3/c1-19-13(18)12-4-10(14)3-2-9(12)5-16-6-11(7-17)15-8-16/h2-4,6-8H,5H2,1H3
InChIKeyRJWYCBUAXZURBG-UHFFFAOYSA-N
XLogP1.67
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 51.67
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 5-fluoro-2-[(4-formylimidazol-1-yl)methyl]benzoate?
The IUPAC name of methyl 5-fluoro-2-[(4-formylimidazol-1-yl)methyl]benzoate (CID 165454218) is methyl 5-fluoro-2-[(4-formylimidazol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 5-fluoro-2-[(4-formylimidazol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 5-fluoro-2-[(4-formylimidazol-1-yl)methyl]benzoate is COC(=O)c1cc(F)ccc1Cn1cnc(C=O)c1.
What is the InChIKey of methyl 5-fluoro-2-[(4-formylimidazol-1-yl)methyl]benzoate?
The InChIKey is RJWYCBUAXZURBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3/c1-19-13(18)12-4-10(14)3-2-9(12)5-16-6-11(7-17)15-8-16/h2-4,6-8H,5H2,1H3.
What are the key properties of methyl 5-fluoro-2-[(4-formylimidazol-1-yl)methyl]benzoate?
methyl 5-fluoro-2-[(4-formylimidazol-1-yl)methyl]benzoate has a molecular weight of 262.24 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-[(4-formylimidazol-1-yl)methyl]benzoate is sourced from PubChem (CID 165454218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).