ethyl (2Z)-2-[(4-cyanophenyl)methylidene]-3-oxobutanoate

C14H13NO3 — CID 5388617

IUPACethyl (2Z)-2-[(4-cyanophenyl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C\c1ccc(C#N)cc1)C(C)=O
InChIInChI=1S/C14H13NO3/c1-3-18-14(17)13(10(2)16)8-11-4-6-12(9-15)7-5-11/h4-8H,3H2,1-2H3/b13-8-
InChIKeyQBLGRAAPADHBOW-JYRVWZFOSA-N
MW243.26 g/mol
LogP2.09
Rot. Bonds4

About ethyl (2Z)-2-[(4-cyanophenyl)methylidene]-3-oxobutanoate

ethyl (2Z)-2-[(4-cyanophenyl)methylidene]-3-oxobutanoate (PubChem CID 5388617) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is ethyl (2Z)-2-[(4-cyanophenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(4-cyanophenyl)methylidene]-3-oxobutanoate
PubChem CID5388617
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Nameethyl (2Z)-2-[(4-cyanophenyl)methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C\c1ccc(C#N)cc1)C(C)=O
InChIInChI=1S/C14H13NO3/c1-3-18-14(17)13(10(2)16)8-11-4-6-12(9-15)7-5-11/h4-8H,3H2,1-2H3/b13-8-
InChIKeyQBLGRAAPADHBOW-JYRVWZFOSA-N
XLogP2.09
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(4-cyanophenyl)methylidene]-3-oxobutanoate?
The IUPAC name of ethyl (2Z)-2-[(4-cyanophenyl)methylidene]-3-oxobutanoate (CID 5388617) is ethyl (2Z)-2-[(4-cyanophenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for ethyl (2Z)-2-[(4-cyanophenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for ethyl (2Z)-2-[(4-cyanophenyl)methylidene]-3-oxobutanoate is CCOC(=O)/C(=C\c1ccc(C#N)cc1)C(C)=O.
What is the InChIKey of ethyl (2Z)-2-[(4-cyanophenyl)methylidene]-3-oxobutanoate?
The InChIKey is QBLGRAAPADHBOW-JYRVWZFOSA-N. The full InChI is InChI=1S/C14H13NO3/c1-3-18-14(17)13(10(2)16)8-11-4-6-12(9-15)7-5-11/h4-8H,3H2,1-2H3/b13-8-.
What are the key properties of ethyl (2Z)-2-[(4-cyanophenyl)methylidene]-3-oxobutanoate?
ethyl (2Z)-2-[(4-cyanophenyl)methylidene]-3-oxobutanoate has a molecular weight of 243.26 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(4-cyanophenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 5388617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).