1-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione

C25H20N2O6 — CID 3731059

IUPAC1-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)C(=C(O)c3ccccc3)C2c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C25H20N2O6/c1-2-33-18-14-12-17(13-15-18)26-22(19-10-6-7-11-20(19)27(31)32)21(24(29)25(26)30)23(28)16-8-4-3-5-9-16/h3-15,22,28H,2H2,1H3
InChIKeyQEAYSRDIFDOMEN-UHFFFAOYSA-N
MW444.44 g/mol
LogP4.62
Rot. Bonds6

About 1-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione

1-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 3731059) has the molecular formula C25H20N2O6 and a molecular weight of 444.44 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID3731059
Molecular FormulaC25H20N2O6
Molecular Weight444.44 g/mol
Exact Mass444.13
IUPAC Name1-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)C(=C(O)c3ccccc3)C2c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C25H20N2O6/c1-2-33-18-14-12-17(13-15-18)26-22(19-10-6-7-11-20(19)27(31)32)21(24(29)25(26)30)23(28)16-8-4-3-5-9-16/h3-15,22,28H,2H2,1H3
InChIKeyQEAYSRDIFDOMEN-UHFFFAOYSA-N
XLogP4.62
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 1372210
(5S)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 1108811
(4Z)-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606644
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 5441886
(5R)-1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1356409
(4E)-5-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108675921
(5R)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 41038867
(4E,5S)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 98318599
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108595010
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98318753
(4Z)-5-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108675922
(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 6156580

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione (CID 3731059) is 1-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione is CCOc1ccc(N2C(=O)C(=O)C(=C(O)c3ccccc3)C2c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is QEAYSRDIFDOMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O6/c1-2-33-18-14-12-17(13-15-18)26-22(19-10-6-7-11-20(19)27(31)32)21(24(29)25(26)30)23(28)16-8-4-3-5-9-16/h3-15,22,28H,2H2,1H3.
What are the key properties of 1-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
1-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 444.44 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3731059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).