furan-2,5-dione;5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione

C25H18N2O5 — CID 161142111

IUPACfuran-2,5-dione;5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione
SMILESN#CC=CC=Cc1ccccc1.O=C1C=CC(=O)N1c1ccccc1.O=C1C=CC(=O)O1
InChIInChI=1S/C11H9N.C10H7NO2.C4H2O3/c12-10-6-2-5-9-11-7-3-1-4-8-11;12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;5-3-1-2-4(6)7-3/h1-9H;1-7H;1-2H
InChIKeyUNOSTTDASQMGGW-UHFFFAOYSA-N
MW426.43 g/mol
LogP3.52
Rot. Bonds3

About furan-2,5-dione;5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione

furan-2,5-dione;5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione (PubChem CID 161142111) has the molecular formula C25H18N2O5 and a molecular weight of 426.43 g/mol. Its IUPAC name is furan-2,5-dione;5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Namefuran-2,5-dione;5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione
PubChem CID161142111
Molecular FormulaC25H18N2O5
Molecular Weight426.43 g/mol
Exact Mass426.12
IUPAC Namefuran-2,5-dione;5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione
SMILESN#CC=CC=Cc1ccccc1.O=C1C=CC(=O)N1c1ccccc1.O=C1C=CC(=O)O1
InChIInChI=1S/C11H9N.C10H7NO2.C4H2O3/c12-10-6-2-5-9-11-7-3-1-4-8-11;12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;5-3-1-2-4(6)7-3/h1-9H;1-7H;1-2H
InChIKeyUNOSTTDASQMGGW-UHFFFAOYSA-N
XLogP3.52
TPSA104.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of furan-2,5-dione;5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione?
The IUPAC name of furan-2,5-dione;5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione (CID 161142111) is furan-2,5-dione;5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione.
What is the SMILES notation for furan-2,5-dione;5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione?
The canonical SMILES for furan-2,5-dione;5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione is N#CC=CC=Cc1ccccc1.O=C1C=CC(=O)N1c1ccccc1.O=C1C=CC(=O)O1.
What is the InChIKey of furan-2,5-dione;5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione?
The InChIKey is UNOSTTDASQMGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N.C10H7NO2.C4H2O3/c12-10-6-2-5-9-11-7-3-1-4-8-11;12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;5-3-1-2-4(6)7-3/h1-9H;1-7H;1-2H.
What are the key properties of furan-2,5-dione;5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione?
furan-2,5-dione;5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione has a molecular weight of 426.43 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2,5-dione;5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione is sourced from PubChem (CID 161142111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).