methyl 3-ethoxy-4-(5-fluoro-1H-imidazol-2-yl)benzoate

C13H13FN2O3 — CID 165385168

IUPACmethyl 3-ethoxy-4-(5-fluoro-1H-imidazol-2-yl)benzoate
SMILESCCOc1cc(C(=O)OC)ccc1-c1ncc(F)[nH]1
InChIInChI=1S/C13H13FN2O3/c1-3-19-10-6-8(13(17)18-2)4-5-9(10)12-15-7-11(14)16-12/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyYDJXSTNYRDVAIG-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.40
Rot. Bonds4

About methyl 3-ethoxy-4-(5-fluoro-1H-imidazol-2-yl)benzoate

methyl 3-ethoxy-4-(5-fluoro-1H-imidazol-2-yl)benzoate (PubChem CID 165385168) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is methyl 3-ethoxy-4-(5-fluoro-1H-imidazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-ethoxy-4-(5-fluoro-1H-imidazol-2-yl)benzoate
PubChem CID165385168
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Namemethyl 3-ethoxy-4-(5-fluoro-1H-imidazol-2-yl)benzoate
SMILESCCOc1cc(C(=O)OC)ccc1-c1ncc(F)[nH]1
InChIInChI=1S/C13H13FN2O3/c1-3-19-10-6-8(13(17)18-2)4-5-9(10)12-15-7-11(14)16-12/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyYDJXSTNYRDVAIG-UHFFFAOYSA-N
XLogP2.40
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-ethoxy-4-(5-fluoro-1H-imidazol-2-yl)benzoate?
The IUPAC name of methyl 3-ethoxy-4-(5-fluoro-1H-imidazol-2-yl)benzoate (CID 165385168) is methyl 3-ethoxy-4-(5-fluoro-1H-imidazol-2-yl)benzoate.
What is the SMILES notation for methyl 3-ethoxy-4-(5-fluoro-1H-imidazol-2-yl)benzoate?
The canonical SMILES for methyl 3-ethoxy-4-(5-fluoro-1H-imidazol-2-yl)benzoate is CCOc1cc(C(=O)OC)ccc1-c1ncc(F)[nH]1.
What is the InChIKey of methyl 3-ethoxy-4-(5-fluoro-1H-imidazol-2-yl)benzoate?
The InChIKey is YDJXSTNYRDVAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-3-19-10-6-8(13(17)18-2)4-5-9(10)12-15-7-11(14)16-12/h4-7H,3H2,1-2H3,(H,15,16).
What are the key properties of methyl 3-ethoxy-4-(5-fluoro-1H-imidazol-2-yl)benzoate?
methyl 3-ethoxy-4-(5-fluoro-1H-imidazol-2-yl)benzoate has a molecular weight of 264.26 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethoxy-4-(5-fluoro-1H-imidazol-2-yl)benzoate is sourced from PubChem (CID 165385168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).