ethyl (E)-3-cyano-4-(4-fluoroanilino)-2-oxobut-3-enoate

C13H11FN2O3 — CID 6110988

IUPACethyl (E)-3-cyano-4-(4-fluoroanilino)-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C(C#N)=C/Nc1ccc(F)cc1
InChIInChI=1S/C13H11FN2O3/c1-2-19-13(18)12(17)9(7-15)8-16-11-5-3-10(14)4-6-11/h3-6,8,16H,2H2,1H3/b9-8+
InChIKeyYHKLKTAMCBTZDM-CMDGGOBGSA-N
MW262.24 g/mol
LogP1.78
Rot. Bonds5

About ethyl (E)-3-cyano-4-(4-fluoroanilino)-2-oxobut-3-enoate

ethyl (E)-3-cyano-4-(4-fluoroanilino)-2-oxobut-3-enoate (PubChem CID 6110988) has the molecular formula C13H11FN2O3 and a molecular weight of 262.24 g/mol. Its IUPAC name is ethyl (E)-3-cyano-4-(4-fluoroanilino)-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl (E)-3-cyano-4-(4-fluoroanilino)-2-oxobut-3-enoate
PubChem CID6110988
Molecular FormulaC13H11FN2O3
Molecular Weight262.24 g/mol
Exact Mass262.08
IUPAC Nameethyl (E)-3-cyano-4-(4-fluoroanilino)-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C(C#N)=C/Nc1ccc(F)cc1
InChIInChI=1S/C13H11FN2O3/c1-2-19-13(18)12(17)9(7-15)8-16-11-5-3-10(14)4-6-11/h3-6,8,16H,2H2,1H3/b9-8+
InChIKeyYHKLKTAMCBTZDM-CMDGGOBGSA-N
XLogP1.78
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 (E)-3-cyano-4-(4-fluoroanilino)-2-oxobut-3-enoate?
The IUPAC name of ethyl (E)-3-cyano-4-(4-fluoroanilino)-2-oxobut-3-enoate (CID 6110988) is ethyl (E)-3-cyano-4-(4-fluoroanilino)-2-oxobut-3-enoate.
What is the SMILES notation for ethyl (E)-3-cyano-4-(4-fluoroanilino)-2-oxobut-3-enoate?
The canonical SMILES for ethyl (E)-3-cyano-4-(4-fluoroanilino)-2-oxobut-3-enoate is CCOC(=O)C(=O)/C(C#N)=C/Nc1ccc(F)cc1.
What is the InChIKey of ethyl (E)-3-cyano-4-(4-fluoroanilino)-2-oxobut-3-enoate?
The InChIKey is YHKLKTAMCBTZDM-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H11FN2O3/c1-2-19-13(18)12(17)9(7-15)8-16-11-5-3-10(14)4-6-11/h3-6,8,16H,2H2,1H3/b9-8+.
What are the key properties of ethyl (E)-3-cyano-4-(4-fluoroanilino)-2-oxobut-3-enoate?
ethyl (E)-3-cyano-4-(4-fluoroanilino)-2-oxobut-3-enoate has a molecular weight of 262.24 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-cyano-4-(4-fluoroanilino)-2-oxobut-3-enoate is sourced from PubChem (CID 6110988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).