[(E,1E)-1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate

C17H14O4 — CID 11522008

IUPAC[(E,1E)-1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate
SMILESCC(=O)OC(/C=C/c1ccccc1)=C1\C(=O)C=C(C)C1=O
InChIInChI=1S/C17H14O4/c1-11-10-14(19)16(17(11)20)15(21-12(2)18)9-8-13-6-4-3-5-7-13/h3-10H,1-2H3/b9-8+,16-15+
InChIKeyLSTFWGDTUNPCNN-IZCPETMFSA-N
MW282.30 g/mol
LogP2.62
Rot. Bonds3

About [(E,1E)-1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate

[(E,1E)-1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate (PubChem CID 11522008) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is [(E,1E)-1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate.

Molecular Properties

Compound Name[(E,1E)-1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate
PubChem CID11522008
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name[(E,1E)-1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate
SMILESCC(=O)OC(/C=C/c1ccccc1)=C1\C(=O)C=C(C)C1=O
InChIInChI=1S/C17H14O4/c1-11-10-14(19)16(17(11)20)15(21-12(2)18)9-8-13-6-4-3-5-7-13/h3-10H,1-2H3/b9-8+,16-15+
InChIKeyLSTFWGDTUNPCNN-IZCPETMFSA-N
XLogP2.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.62
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': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze [(E,1E)-1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E,1E)-1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate?
The IUPAC name of [(E,1E)-1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate (CID 11522008) is [(E,1E)-1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate.
What is the SMILES notation for [(E,1E)-1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate?
The canonical SMILES for [(E,1E)-1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate is CC(=O)OC(/C=C/c1ccccc1)=C1\C(=O)C=C(C)C1=O.
What is the InChIKey of [(E,1E)-1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate?
The InChIKey is LSTFWGDTUNPCNN-IZCPETMFSA-N. The full InChI is InChI=1S/C17H14O4/c1-11-10-14(19)16(17(11)20)15(21-12(2)18)9-8-13-6-4-3-5-7-13/h3-10H,1-2H3/b9-8+,16-15+.
What are the key properties of [(E,1E)-1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate?
[(E,1E)-1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate has a molecular weight of 282.30 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1E)-1-(3-methyl-2,5-dioxocyclopent-3-en-1-ylidene)-3-phenylprop-2-enyl] acetate is sourced from PubChem (CID 11522008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).