ethyl 4-[5-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]furan-2-yl]benzoate

C21H20N2O4 — CID 27128623

IUPACethyl 4-[5-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)N3CCCC3)o2)cc1
InChIInChI=1S/C21H20N2O4/c1-2-26-21(25)16-7-5-15(6-8-16)19-10-9-18(27-19)13-17(14-22)20(24)23-11-3-4-12-23/h5-10,13H,2-4,11-12H2,1H3/b17-13+
InChIKeyLIJLGRIVGDIHOC-GHRIWEEISA-N
MW364.40 g/mol
LogP3.65
Rot. Bonds5

About ethyl 4-[5-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]furan-2-yl]benzoate

ethyl 4-[5-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]furan-2-yl]benzoate (PubChem CID 27128623) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is ethyl 4-[5-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]furan-2-yl]benzoate
PubChem CID27128623
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Nameethyl 4-[5-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)N3CCCC3)o2)cc1
InChIInChI=1S/C21H20N2O4/c1-2-26-21(25)16-7-5-15(6-8-16)19-10-9-18(27-19)13-17(14-22)20(24)23-11-3-4-12-23/h5-10,13H,2-4,11-12H2,1H3/b17-13+
InChIKeyLIJLGRIVGDIHOC-GHRIWEEISA-N
XLogP3.65
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[5-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]furan-2-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]benzoate
CID 3736481
ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate
CID 1085475
3-[5-(4-methoxyphenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 3124807
ethyl 4-[5-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]furan-2-yl]benzoate
CID 124661670
3-[5-(4-fluorophenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 3124806
(Z)-3-[5-(4-fluorophenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 779494
ethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 6070067
ethyl 4-[5-[(Z)-2-cyano-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6999719
2-(azepane-1-carbonyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 3664644
2-(morpholine-4-carbonyl)-3-[5-[4-(morpholine-4-carbonyl)phenyl]furan-2-yl]prop-2-enenitrile
CID 3995596
butyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6370746
ethyl 4-[5-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 3134799

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]furan-2-yl]benzoate (CID 27128623) is ethyl 4-[5-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)N3CCCC3)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]furan-2-yl]benzoate?
The InChIKey is LIJLGRIVGDIHOC-GHRIWEEISA-N. The full InChI is InChI=1S/C21H20N2O4/c1-2-26-21(25)16-7-5-15(6-8-16)19-10-9-18(27-19)13-17(14-22)20(24)23-11-3-4-12-23/h5-10,13H,2-4,11-12H2,1H3/b17-13+.
What are the key properties of ethyl 4-[5-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]furan-2-yl]benzoate?
ethyl 4-[5-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]furan-2-yl]benzoate has a molecular weight of 364.40 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 27128623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).