[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

C23H21N3O5 — CID 9416737

IUPAC[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(N3CCCC3=O)cc2)cc1
InChIInChI=1S/C23H21N3O5/c1-30-20-10-4-16(5-11-20)13-17(14-24)23(29)31-15-21(27)25-18-6-8-19(9-7-18)26-12-2-3-22(26)28/h4-11,13H,2-3,12,15H2,1H3,(H,25,27)/b17-13+
InChIKeyYJOAABYROPWVBO-GHRIWEEISA-N
MW419.44 g/mol
LogP2.91
Rot. Bonds7

About [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 9416737) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID9416737
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(N3CCCC3=O)cc2)cc1
InChIInChI=1S/C23H21N3O5/c1-30-20-10-4-16(5-11-20)13-17(14-24)23(29)31-15-21(27)25-18-6-8-19(9-7-18)26-12-2-3-22(26)28/h4-11,13H,2-3,12,15H2,1H3,(H,25,27)/b17-13+
InChIKeyYJOAABYROPWVBO-GHRIWEEISA-N
XLogP2.91
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7784610
[2-(4-fluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7514788
[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 6293060
2-(4-methoxyphenoxy)-N-[4-(2-oxopiperidin-1-yl)phenyl]acetamide
CID 7687329
N-(4-methoxyphenyl)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 9042283
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7868175
[2-(4-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 40974067
(2-oxo-2-piperidin-1-ylethyl) (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2516717
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2644599
[2-(cyclopentylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2516634
N-(4-methoxyphenyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 9412020
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 4876523

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (CID 9416737) is [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(N3CCCC3=O)cc2)cc1.
What is the InChIKey of [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is YJOAABYROPWVBO-GHRIWEEISA-N. The full InChI is InChI=1S/C23H21N3O5/c1-30-20-10-4-16(5-11-20)13-17(14-24)23(29)31-15-21(27)25-18-6-8-19(9-7-18)26-12-2-3-22(26)28/h4-11,13H,2-3,12,15H2,1H3,(H,25,27)/b17-13+.
What are the key properties of [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 419.44 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9416737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).