ethyl (2E)-2-(3-butylimino-2-benzofuran-1-ylidene)acetate

C16H19NO3 — CID 102337765

IUPACethyl (2E)-2-(3-butylimino-2-benzofuran-1-ylidene)acetate
SMILESCCCC/N=C1\O/C(=C/C(=O)OCC)c2ccccc21
InChIInChI=1S/C16H19NO3/c1-3-5-10-17-16-13-9-7-6-8-12(13)14(20-16)11-15(18)19-4-2/h6-9,11H,3-5,10H2,1-2H3/b14-11+,17-16-
InChIKeyIOYBKEHGORLCAX-ONKHVRGJSA-N
MW273.33 g/mol
LogP3.17
Rot. Bonds5

About ethyl (2E)-2-(3-butylimino-2-benzofuran-1-ylidene)acetate

ethyl (2E)-2-(3-butylimino-2-benzofuran-1-ylidene)acetate (PubChem CID 102337765) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl (2E)-2-(3-butylimino-2-benzofuran-1-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(3-butylimino-2-benzofuran-1-ylidene)acetate
PubChem CID102337765
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethyl (2E)-2-(3-butylimino-2-benzofuran-1-ylidene)acetate
SMILESCCCC/N=C1\O/C(=C/C(=O)OCC)c2ccccc21
InChIInChI=1S/C16H19NO3/c1-3-5-10-17-16-13-9-7-6-8-12(13)14(20-16)11-15(18)19-4-2/h6-9,11H,3-5,10H2,1-2H3/b14-11+,17-16-
InChIKeyIOYBKEHGORLCAX-ONKHVRGJSA-N
XLogP3.17
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(3-butylimino-2-benzofuran-1-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(3-butylimino-2-benzofuran-1-ylidene)acetate (CID 102337765) is ethyl (2E)-2-(3-butylimino-2-benzofuran-1-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(3-butylimino-2-benzofuran-1-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(3-butylimino-2-benzofuran-1-ylidene)acetate is CCCC/N=C1\O/C(=C/C(=O)OCC)c2ccccc21.
What is the InChIKey of ethyl (2E)-2-(3-butylimino-2-benzofuran-1-ylidene)acetate?
The InChIKey is IOYBKEHGORLCAX-ONKHVRGJSA-N. The full InChI is InChI=1S/C16H19NO3/c1-3-5-10-17-16-13-9-7-6-8-12(13)14(20-16)11-15(18)19-4-2/h6-9,11H,3-5,10H2,1-2H3/b14-11+,17-16-.
What are the key properties of ethyl (2E)-2-(3-butylimino-2-benzofuran-1-ylidene)acetate?
ethyl (2E)-2-(3-butylimino-2-benzofuran-1-ylidene)acetate has a molecular weight of 273.33 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(3-butylimino-2-benzofuran-1-ylidene)acetate is sourced from PubChem (CID 102337765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).