[(E,3E)-3-[(4-cyanophenyl)methylidene]-4-oxo-1-phenylpent-1-en-2-yl] acetate

C21H17NO3 — CID 139041916

IUPAC[(E,3E)-3-[(4-cyanophenyl)methylidene]-4-oxo-1-phenylpent-1-en-2-yl] acetate
SMILESCC(=O)OC(=C/c1ccccc1)/C(=C\c1ccc(C#N)cc1)C(C)=O
InChIInChI=1S/C21H17NO3/c1-15(23)20(12-18-8-10-19(14-22)11-9-18)21(25-16(2)24)13-17-6-4-3-5-7-17/h3-13H,1-2H3/b20-12-,21-13+
InChIKeySWYHEWGYRQAKBF-AYRZQKSOSA-N
MW331.37 g/mol
LogP4.13
Rot. Bonds5

About [(E,3E)-3-[(4-cyanophenyl)methylidene]-4-oxo-1-phenylpent-1-en-2-yl] acetate

[(E,3E)-3-[(4-cyanophenyl)methylidene]-4-oxo-1-phenylpent-1-en-2-yl] acetate (PubChem CID 139041916) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is [(E,3E)-3-[(4-cyanophenyl)methylidene]-4-oxo-1-phenylpent-1-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,3E)-3-[(4-cyanophenyl)methylidene]-4-oxo-1-phenylpent-1-en-2-yl] acetate
PubChem CID139041916
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name[(E,3E)-3-[(4-cyanophenyl)methylidene]-4-oxo-1-phenylpent-1-en-2-yl] acetate
SMILESCC(=O)OC(=C/c1ccccc1)/C(=C\c1ccc(C#N)cc1)C(C)=O
InChIInChI=1S/C21H17NO3/c1-15(23)20(12-18-8-10-19(14-22)11-9-18)21(25-16(2)24)13-17-6-4-3-5-7-17/h3-13H,1-2H3/b20-12-,21-13+
InChIKeySWYHEWGYRQAKBF-AYRZQKSOSA-N
XLogP4.13
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,3E)-3-[(4-cyanophenyl)methylidene]-4-oxo-1-phenylpent-1-en-2-yl] acetate?
The IUPAC name of [(E,3E)-3-[(4-cyanophenyl)methylidene]-4-oxo-1-phenylpent-1-en-2-yl] acetate (CID 139041916) is [(E,3E)-3-[(4-cyanophenyl)methylidene]-4-oxo-1-phenylpent-1-en-2-yl] acetate.
What is the SMILES notation for [(E,3E)-3-[(4-cyanophenyl)methylidene]-4-oxo-1-phenylpent-1-en-2-yl] acetate?
The canonical SMILES for [(E,3E)-3-[(4-cyanophenyl)methylidene]-4-oxo-1-phenylpent-1-en-2-yl] acetate is CC(=O)OC(=C/c1ccccc1)/C(=C\c1ccc(C#N)cc1)C(C)=O.
What is the InChIKey of [(E,3E)-3-[(4-cyanophenyl)methylidene]-4-oxo-1-phenylpent-1-en-2-yl] acetate?
The InChIKey is SWYHEWGYRQAKBF-AYRZQKSOSA-N. The full InChI is InChI=1S/C21H17NO3/c1-15(23)20(12-18-8-10-19(14-22)11-9-18)21(25-16(2)24)13-17-6-4-3-5-7-17/h3-13H,1-2H3/b20-12-,21-13+.
What are the key properties of [(E,3E)-3-[(4-cyanophenyl)methylidene]-4-oxo-1-phenylpent-1-en-2-yl] acetate?
[(E,3E)-3-[(4-cyanophenyl)methylidene]-4-oxo-1-phenylpent-1-en-2-yl] acetate has a molecular weight of 331.37 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3E)-3-[(4-cyanophenyl)methylidene]-4-oxo-1-phenylpent-1-en-2-yl] acetate is sourced from PubChem (CID 139041916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).