(E,4Z)-4-benzylidene-1-(4-imidazol-1-ylphenyl)non-2-en-1-one

C25H26N2O — CID 19541231

IUPAC(E,4Z)-4-benzylidene-1-(4-imidazol-1-ylphenyl)non-2-en-1-one
SMILESCCCCCC(=C/c1ccccc1)/C=C/C(=O)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C25H26N2O/c1-2-3-5-8-22(19-21-9-6-4-7-10-21)11-16-25(28)23-12-14-24(15-13-23)27-18-17-26-20-27/h4,6-7,9-20H,2-3,5,8H2,1H3/b16-11+,22-19-
InChIKeyOQNXWYCJEPJMPY-NZQUJZJYSA-N
MW370.50 g/mol
LogP6.28
Rot. Bonds9

About (E,4Z)-4-benzylidene-1-(4-imidazol-1-ylphenyl)non-2-en-1-one

(E,4Z)-4-benzylidene-1-(4-imidazol-1-ylphenyl)non-2-en-1-one (PubChem CID 19541231) has the molecular formula C25H26N2O and a molecular weight of 370.50 g/mol. Its IUPAC name is (E,4Z)-4-benzylidene-1-(4-imidazol-1-ylphenyl)non-2-en-1-one.

Molecular Properties

Compound Name(E,4Z)-4-benzylidene-1-(4-imidazol-1-ylphenyl)non-2-en-1-one
PubChem CID19541231
Molecular FormulaC25H26N2O
Molecular Weight370.50 g/mol
Exact Mass370.20
IUPAC Name(E,4Z)-4-benzylidene-1-(4-imidazol-1-ylphenyl)non-2-en-1-one
SMILESCCCCCC(=C/c1ccccc1)/C=C/C(=O)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C25H26N2O/c1-2-3-5-8-22(19-21-9-6-4-7-10-21)11-16-25(28)23-12-14-24(15-13-23)27-18-17-26-20-27/h4,6-7,9-20H,2-3,5,8H2,1H3/b16-11+,22-19-
InChIKeyOQNXWYCJEPJMPY-NZQUJZJYSA-N
XLogP6.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.50
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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,4Z)-4-benzylidene-1-(4-imidazol-1-ylphenyl)non-2-en-1-one?
The IUPAC name of (E,4Z)-4-benzylidene-1-(4-imidazol-1-ylphenyl)non-2-en-1-one (CID 19541231) is (E,4Z)-4-benzylidene-1-(4-imidazol-1-ylphenyl)non-2-en-1-one.
What is the SMILES notation for (E,4Z)-4-benzylidene-1-(4-imidazol-1-ylphenyl)non-2-en-1-one?
The canonical SMILES for (E,4Z)-4-benzylidene-1-(4-imidazol-1-ylphenyl)non-2-en-1-one is CCCCCC(=C/c1ccccc1)/C=C/C(=O)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of (E,4Z)-4-benzylidene-1-(4-imidazol-1-ylphenyl)non-2-en-1-one?
The InChIKey is OQNXWYCJEPJMPY-NZQUJZJYSA-N. The full InChI is InChI=1S/C25H26N2O/c1-2-3-5-8-22(19-21-9-6-4-7-10-21)11-16-25(28)23-12-14-24(15-13-23)27-18-17-26-20-27/h4,6-7,9-20H,2-3,5,8H2,1H3/b16-11+,22-19-.
What are the key properties of (E,4Z)-4-benzylidene-1-(4-imidazol-1-ylphenyl)non-2-en-1-one?
(E,4Z)-4-benzylidene-1-(4-imidazol-1-ylphenyl)non-2-en-1-one has a molecular weight of 370.50 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4Z)-4-benzylidene-1-(4-imidazol-1-ylphenyl)non-2-en-1-one is sourced from PubChem (CID 19541231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).