(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione

C23H17N3O6 — CID 6229800

IUPAC(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)C2c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C23H17N3O6/c1-32-17-6-4-5-15(13-17)21(27)19-20(14-8-10-16(11-9-14)26(30)31)25(23(29)22(19)28)18-7-2-3-12-24-18/h2-13,20,27H,1H3/b21-19+
InChIKeyCURLYDSYIUTRAQ-XUTLUUPISA-N
MW431.40 g/mol
LogP3.62
Rot. Bonds5

About (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 6229800) has the molecular formula C23H17N3O6 and a molecular weight of 431.40 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID6229800
Molecular FormulaC23H17N3O6
Molecular Weight431.40 g/mol
Exact Mass431.11
IUPAC Name(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)C2c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C23H17N3O6/c1-32-17-6-4-5-15(13-17)21(27)19-20(14-8-10-16(11-9-14)26(30)31)25(23(29)22(19)28)18-7-2-3-12-24-18/h2-13,20,27H,1H3/b21-19+
InChIKeyCURLYDSYIUTRAQ-XUTLUUPISA-N
XLogP3.62
TPSA122.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 6710589
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methylphenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 2949959
5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 4871914
(5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 41079394
4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 3122184
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 23799895
(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 6276292
1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 5245150
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6288253
(4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 98327440
(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 1119656
5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 4262543

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione (CID 6229800) is (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione is COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)C2c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is CURLYDSYIUTRAQ-XUTLUUPISA-N. The full InChI is InChI=1S/C23H17N3O6/c1-32-17-6-4-5-15(13-17)21(27)19-20(14-8-10-16(11-9-14)26(30)31)25(23(29)22(19)28)18-7-2-3-12-24-18/h2-13,20,27H,1H3/b21-19+.
What are the key properties of (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 431.40 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 6229800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).