ethyl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenoxy]butanoate

C19H19FN2O3 — CID 103597145

IUPACethyl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(-c2nc3ccc(F)cc3[nH]2)cc1
InChIInChI=1S/C19H19FN2O3/c1-2-24-18(23)4-3-11-25-15-8-5-13(6-9-15)19-21-16-10-7-14(20)12-17(16)22-19/h5-10,12H,2-4,11H2,1H3,(H,21,22)
InChIKeyBGIXVZATOGEOKA-UHFFFAOYSA-N
MW342.37 g/mol
LogP4.09
Rot. Bonds7

About ethyl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenoxy]butanoate

ethyl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenoxy]butanoate (PubChem CID 103597145) has the molecular formula C19H19FN2O3 and a molecular weight of 342.37 g/mol. Its IUPAC name is ethyl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenoxy]butanoate
PubChem CID103597145
Molecular FormulaC19H19FN2O3
Molecular Weight342.37 g/mol
Exact Mass342.14
IUPAC Nameethyl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(-c2nc3ccc(F)cc3[nH]2)cc1
InChIInChI=1S/C19H19FN2O3/c1-2-24-18(23)4-3-11-25-15-8-5-13(6-9-15)19-21-16-10-7-14(20)12-17(16)22-19/h5-10,12H,2-4,11H2,1H3,(H,21,22)
InChIKeyBGIXVZATOGEOKA-UHFFFAOYSA-N
XLogP4.09
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenoxy]butanoate?
The IUPAC name of ethyl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenoxy]butanoate (CID 103597145) is ethyl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenoxy]butanoate?
The canonical SMILES for ethyl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenoxy]butanoate is CCOC(=O)CCCOc1ccc(-c2nc3ccc(F)cc3[nH]2)cc1.
What is the InChIKey of ethyl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenoxy]butanoate?
The InChIKey is BGIXVZATOGEOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O3/c1-2-24-18(23)4-3-11-25-15-8-5-13(6-9-15)19-21-16-10-7-14(20)12-17(16)22-19/h5-10,12H,2-4,11H2,1H3,(H,21,22).
What are the key properties of ethyl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenoxy]butanoate?
ethyl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenoxy]butanoate has a molecular weight of 342.37 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenoxy]butanoate is sourced from PubChem (CID 103597145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).