ethyl (E)-4-oxo-4-[2-(prop-2-enylcarbamoyl)anilino]but-2-enoate

C16H18N2O4 — CID 6233858

IUPACethyl (E)-4-oxo-4-[2-(prop-2-enylcarbamoyl)anilino]but-2-enoate
SMILESC=CCNC(=O)c1ccccc1NC(=O)/C=C/C(=O)OCC
InChIInChI=1S/C16H18N2O4/c1-3-11-17-16(21)12-7-5-6-8-13(12)18-14(19)9-10-15(20)22-4-2/h3,5-10H,1,4,11H2,2H3,(H,17,21)(H,18,19)/b10-9+
InChIKeyWPQNJAKKVZHYJG-MDZDMXLPSA-N
MW302.33 g/mol
LogP1.66
Rot. Bonds7

About ethyl (E)-4-oxo-4-[2-(prop-2-enylcarbamoyl)anilino]but-2-enoate

ethyl (E)-4-oxo-4-[2-(prop-2-enylcarbamoyl)anilino]but-2-enoate (PubChem CID 6233858) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl (E)-4-oxo-4-[2-(prop-2-enylcarbamoyl)anilino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-oxo-4-[2-(prop-2-enylcarbamoyl)anilino]but-2-enoate
PubChem CID6233858
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Nameethyl (E)-4-oxo-4-[2-(prop-2-enylcarbamoyl)anilino]but-2-enoate
SMILESC=CCNC(=O)c1ccccc1NC(=O)/C=C/C(=O)OCC
InChIInChI=1S/C16H18N2O4/c1-3-11-17-16(21)12-7-5-6-8-13(12)18-14(19)9-10-15(20)22-4-2/h3,5-10H,1,4,11H2,2H3,(H,17,21)(H,18,19)/b10-9+
InChIKeyWPQNJAKKVZHYJG-MDZDMXLPSA-N
XLogP1.66
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-oxo-4-[2-(propan-2-ylcarbamoyl)anilino]but-2-enoate
CID 6234974
ethyl 4-(2-hydroxyanilino)-4-oxobut-2-enoate
CID 131843692
2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-N-prop-2-enylbenzamide
CID 18158409
2-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N-prop-2-enylbenzamide
CID 34747616
ethyl (E)-4-[[2-(2-hydroxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17351299
2-(butanoylamino)-N-prop-2-enylbenzamide
CID 4932304
ethyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 4930693
ethyl (E)-4-[[2-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17354114
2-(ethylcarbamothioylamino)-N-prop-2-enylbenzamide
CID 4932772
2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]amino]-N-prop-2-enylbenzamide
CID 6233859
ethyl 2-[[3-oxo-3-(prop-2-enylamino)propanoyl]amino]benzoate
CID 108941345
2-[(2-ethoxybenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide
CID 4926903

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-oxo-4-[2-(prop-2-enylcarbamoyl)anilino]but-2-enoate?
The IUPAC name of ethyl (E)-4-oxo-4-[2-(prop-2-enylcarbamoyl)anilino]but-2-enoate (CID 6233858) is ethyl (E)-4-oxo-4-[2-(prop-2-enylcarbamoyl)anilino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-oxo-4-[2-(prop-2-enylcarbamoyl)anilino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-oxo-4-[2-(prop-2-enylcarbamoyl)anilino]but-2-enoate is C=CCNC(=O)c1ccccc1NC(=O)/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-4-oxo-4-[2-(prop-2-enylcarbamoyl)anilino]but-2-enoate?
The InChIKey is WPQNJAKKVZHYJG-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-3-11-17-16(21)12-7-5-6-8-13(12)18-14(19)9-10-15(20)22-4-2/h3,5-10H,1,4,11H2,2H3,(H,17,21)(H,18,19)/b10-9+.
What are the key properties of ethyl (E)-4-oxo-4-[2-(prop-2-enylcarbamoyl)anilino]but-2-enoate?
ethyl (E)-4-oxo-4-[2-(prop-2-enylcarbamoyl)anilino]but-2-enoate has a molecular weight of 302.33 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-oxo-4-[2-(prop-2-enylcarbamoyl)anilino]but-2-enoate is sourced from PubChem (CID 6233858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).