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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Related Compounds

(2Z,4E)-5-phenylpenta-2,4-dienenitrile
CID 11715210
but-2-ene;5-phenylpenta-2,4-dienenitrile
CID 158887815
methane;1-phenylpyrrole-2,5-dione
CID 174935875
furan-2,5-dione;methyl 5-phenylpenta-2,4-dienoate
CID 157407947
furan-2,5-dione;3-(2-phenylethenyl)hepta-2,4,6-trienenitrile
CID 87552533
3-methylfuran-2,5-dione;1-phenylpyrrole-2,5-dione
CID 174814777
1-phenylpyrrole-2,5-dione;prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene
CID 170852302
buta-1,3-diene;methyl prop-2-enoate;5-phenylpenta-2,4-dienenitrile
CID 159572196
(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienenitrile
CID 15061744
5-phenylpenta-2,4-dienenitrile;2-prop-1-enylbenzonitrile
CID 158613192
methyl 2-methylprop-2-enoate;2-methyl-5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione;styrene
CID 158306095
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602

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).