4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C22H16N4O5 — CID 3475593

IUPAC4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccnc2)C(c2ccc([N+](=O)[O-])cc2)C1=C(O)c1ccncc1
InChIInChI=1S/C22H16N4O5/c27-20(16-7-10-23-11-8-16)18-19(15-3-5-17(6-4-15)26(30)31)25(22(29)21(18)28)13-14-2-1-9-24-12-14/h1-12,19,27H,13H2
InChIKeyLNSDXLSPZITMST-UHFFFAOYSA-N
MW416.39 g/mol
LogP3.01
Rot. Bonds5

About 4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 3475593) has the molecular formula C22H16N4O5 and a molecular weight of 416.39 g/mol. Its IUPAC name is 4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID3475593
Molecular FormulaC22H16N4O5
Molecular Weight416.39 g/mol
Exact Mass416.11
IUPAC Name4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccnc2)C(c2ccc([N+](=O)[O-])cc2)C1=C(O)c1ccncc1
InChIInChI=1S/C22H16N4O5/c27-20(16-7-10-23-11-8-16)18-19(15-3-5-17(6-4-15)26(30)31)25(22(29)21(18)28)13-14-2-1-9-24-12-14/h1-12,19,27H,13H2
InChIKeyLNSDXLSPZITMST-UHFFFAOYSA-N
XLogP3.01
TPSA126.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 53.01
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

(5S)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1122834
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6199482
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6288253
(4Z)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6050720
4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2879536
4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3299881
(4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6297321
4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2910077
methyl 4-[3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]benzoate
CID 3252355
1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 3475594
(4E,5S)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98320181
(4E)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5345532

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 3475593) is 4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2cccnc2)C(c2ccc([N+](=O)[O-])cc2)C1=C(O)c1ccncc1.
What is the InChIKey of 4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is LNSDXLSPZITMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O5/c27-20(16-7-10-23-11-8-16)18-19(15-3-5-17(6-4-15)26(30)31)25(22(29)21(18)28)13-14-2-1-9-24-12-14/h1-12,19,27H,13H2.
What are the key properties of 4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 416.39 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3475593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).