ethyl 4-[4-(5-formyl-1-benzofuran-2-yl)phenoxy]butanoate

C21H20O5 — CID 10665674

IUPACethyl 4-[4-(5-formyl-1-benzofuran-2-yl)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(-c2cc3cc(C=O)ccc3o2)cc1
InChIInChI=1S/C21H20O5/c1-2-24-21(23)4-3-11-25-18-8-6-16(7-9-18)20-13-17-12-15(14-22)5-10-19(17)26-20/h5-10,12-14H,2-4,11H2,1H3
InChIKeyLCLLNHCHNUVURY-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.63
Rot. Bonds8

About ethyl 4-[4-(5-formyl-1-benzofuran-2-yl)phenoxy]butanoate

ethyl 4-[4-(5-formyl-1-benzofuran-2-yl)phenoxy]butanoate (PubChem CID 10665674) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is ethyl 4-[4-(5-formyl-1-benzofuran-2-yl)phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-(5-formyl-1-benzofuran-2-yl)phenoxy]butanoate
PubChem CID10665674
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Nameethyl 4-[4-(5-formyl-1-benzofuran-2-yl)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(-c2cc3cc(C=O)ccc3o2)cc1
InChIInChI=1S/C21H20O5/c1-2-24-21(23)4-3-11-25-18-8-6-16(7-9-18)20-13-17-12-15(14-22)5-10-19(17)26-20/h5-10,12-14H,2-4,11H2,1H3
InChIKeyLCLLNHCHNUVURY-UHFFFAOYSA-N
XLogP4.63
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
4-(6-butoxy-1-benzofuran-2-yl)benzaldehyde
CID 59595900
4-(5-butoxy-1-benzofuran-2-yl)-3-methoxybenzaldehyde
CID 59595871
ethyl 4-(4-formyl-3-hydroxyphenoxy)butanoate
CID 19603738
ethyl 5-(2-oxochromen-7-yl)oxypentanoate
CID 10401949
ethyl 3-[4-[(E)-2-[4-(3-ethoxy-3-oxopropoxy)phenyl]ethenyl]phenoxy]propanoate
CID 12559678
ethyl 4-(4-formyl-3-nitrosophenoxy)butanoate
CID 130434963
4-(4-formylphenoxy)butanehydrazide
CID 63568719
ethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate
CID 156541530
(4-hydroxyphenyl)methyl 4-(4-formylphenoxy)butanoate
CID 142024607
(4-hexoxyphenyl) 2-(4-heptylphenyl)-1-benzofuran-5-carboxylate
CID 139945725
ethyl 4-(2-formyl-5-methoxyphenoxy)butanoate
CID 146282312

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(5-formyl-1-benzofuran-2-yl)phenoxy]butanoate?
The IUPAC name of ethyl 4-[4-(5-formyl-1-benzofuran-2-yl)phenoxy]butanoate (CID 10665674) is ethyl 4-[4-(5-formyl-1-benzofuran-2-yl)phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[4-(5-formyl-1-benzofuran-2-yl)phenoxy]butanoate?
The canonical SMILES for ethyl 4-[4-(5-formyl-1-benzofuran-2-yl)phenoxy]butanoate is CCOC(=O)CCCOc1ccc(-c2cc3cc(C=O)ccc3o2)cc1.
What is the InChIKey of ethyl 4-[4-(5-formyl-1-benzofuran-2-yl)phenoxy]butanoate?
The InChIKey is LCLLNHCHNUVURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-2-24-21(23)4-3-11-25-18-8-6-16(7-9-18)20-13-17-12-15(14-22)5-10-19(17)26-20/h5-10,12-14H,2-4,11H2,1H3.
What are the key properties of ethyl 4-[4-(5-formyl-1-benzofuran-2-yl)phenoxy]butanoate?
ethyl 4-[4-(5-formyl-1-benzofuran-2-yl)phenoxy]butanoate has a molecular weight of 352.39 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(5-formyl-1-benzofuran-2-yl)phenoxy]butanoate is sourced from PubChem (CID 10665674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).