ethyl 5-[2-oxo-2-[2-(pyridin-2-ylmethylidene)hydrazinyl]ethoxy]-2-phenyl-1-benzofuran-3-carboxylate

C25H21N3O5 — CID 1279281

IUPACethyl 5-[2-oxo-2-[2-(pyridin-2-ylmethylidene)hydrazinyl]ethoxy]-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(=O)NN=Cc3ccccn3)cc12
InChIInChI=1S/C25H21N3O5/c1-2-31-25(30)23-20-14-19(11-12-21(20)33-24(23)17-8-4-3-5-9-17)32-16-22(29)28-27-15-18-10-6-7-13-26-18/h3-15H,2,16H2,1H3,(H,28,29)
InChIKeyVYFNWQNCKVOICV-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.20
Rot. Bonds8

About ethyl 5-[2-oxo-2-[2-(pyridin-2-ylmethylidene)hydrazinyl]ethoxy]-2-phenyl-1-benzofuran-3-carboxylate

ethyl 5-[2-oxo-2-[2-(pyridin-2-ylmethylidene)hydrazinyl]ethoxy]-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 1279281) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is ethyl 5-[2-oxo-2-[2-(pyridin-2-ylmethylidene)hydrazinyl]ethoxy]-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-oxo-2-[2-(pyridin-2-ylmethylidene)hydrazinyl]ethoxy]-2-phenyl-1-benzofuran-3-carboxylate
PubChem CID1279281
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Nameethyl 5-[2-oxo-2-[2-(pyridin-2-ylmethylidene)hydrazinyl]ethoxy]-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(=O)NN=Cc3ccccn3)cc12
InChIInChI=1S/C25H21N3O5/c1-2-31-25(30)23-20-14-19(11-12-21(20)33-24(23)17-8-4-3-5-9-17)32-16-22(29)28-27-15-18-10-6-7-13-26-18/h3-15H,2,16H2,1H3,(H,28,29)
InChIKeyVYFNWQNCKVOICV-UHFFFAOYSA-N
XLogP4.20
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[2-(3,4-dimethylphenyl)-2-oxoethoxy]-2-phenyl-1-benzofuran-3-carboxylate
CID 2350714
ethyl 5-[2-(3-methylphenoxy)ethoxy]-2-phenyl-1-benzofuran-3-carboxylate
CID 2432828
2-naphthalen-2-yloxy-N-(pyridin-2-ylmethylideneamino)acetamide
CID 826768
ethyl 2-phenyl-5-(2-sulfanylideneethanethioyl)oxy-1-benzofuran-3-carboxylate
CID 87539661
2-(4-methoxyphenoxy)-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide
CID 5425519
ethyl 2-phenyl-5-(2-sulfanylethanethioyl)oxy-1-benzofuran-3-carboxylate
CID 87539662
ethyl 5-(cyclopropanecarbonyloxy)-2-phenyl-1-benzofuran-3-carboxylate
CID 7942364
2-(3-bromophenoxy)-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide
CID 5391030
ethyl 5-(2-amino-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 651493
2-(3-nitrophenoxy)-N-(pyridin-2-ylmethylideneamino)acetamide
CID 570404
ethyl 5-[(2R)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]-2-phenyl-1-benzofuran-3-carboxylate
CID 7440476
ethyl 5-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-2-phenyl-1-benzofuran-3-carboxylate
CID 3427139

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-oxo-2-[2-(pyridin-2-ylmethylidene)hydrazinyl]ethoxy]-2-phenyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-[2-oxo-2-[2-(pyridin-2-ylmethylidene)hydrazinyl]ethoxy]-2-phenyl-1-benzofuran-3-carboxylate (CID 1279281) is ethyl 5-[2-oxo-2-[2-(pyridin-2-ylmethylidene)hydrazinyl]ethoxy]-2-phenyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-oxo-2-[2-(pyridin-2-ylmethylidene)hydrazinyl]ethoxy]-2-phenyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-[2-oxo-2-[2-(pyridin-2-ylmethylidene)hydrazinyl]ethoxy]-2-phenyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(=O)NN=Cc3ccccn3)cc12.
What is the InChIKey of ethyl 5-[2-oxo-2-[2-(pyridin-2-ylmethylidene)hydrazinyl]ethoxy]-2-phenyl-1-benzofuran-3-carboxylate?
The InChIKey is VYFNWQNCKVOICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-2-31-25(30)23-20-14-19(11-12-21(20)33-24(23)17-8-4-3-5-9-17)32-16-22(29)28-27-15-18-10-6-7-13-26-18/h3-15H,2,16H2,1H3,(H,28,29).
What are the key properties of ethyl 5-[2-oxo-2-[2-(pyridin-2-ylmethylidene)hydrazinyl]ethoxy]-2-phenyl-1-benzofuran-3-carboxylate?
ethyl 5-[2-oxo-2-[2-(pyridin-2-ylmethylidene)hydrazinyl]ethoxy]-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 443.46 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-oxo-2-[2-(pyridin-2-ylmethylidene)hydrazinyl]ethoxy]-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 1279281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).