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

C22H16N4O5 — CID 108634347

IUPAC(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccccn2)C(c2ccncc2)/C1=C(/O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H16N4O5/c27-20(15-4-6-17(7-5-15)26(30)31)18-19(14-8-11-23-12-9-14)25(22(29)21(18)28)13-16-3-1-2-10-24-16/h1-12,19,27H,13H2/b20-18-
InChIKeyBFVQNDALRFCBOS-ZZEZOPTASA-N
MW416.39 g/mol
LogP3.01
Rot. Bonds5

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

(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108634347) has the molecular formula C22H16N4O5 and a molecular weight of 416.39 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108634347
Molecular FormulaC22H16N4O5
Molecular Weight416.39 g/mol
Exact Mass416.11
IUPAC Name(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccccn2)C(c2ccncc2)/C1=C(/O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H16N4O5/c27-20(15-4-6-17(7-5-15)26(30)31)18-19(14-8-11-23-12-9-14)25(22(29)21(18)28)13-16-3-1-2-10-24-16/h1-12,19,27H,13H2/b20-18-
InChIKeyBFVQNDALRFCBOS-ZZEZOPTASA-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

(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-hydroxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108647866
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702430
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108632022
(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108656089
(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108634374
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108602199
4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3475593
1-(furan-2-ylmethyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 3475594
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108634357
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108634390
(5S)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1122834
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108617140

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (CID 108634347) is (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2ccccn2)C(c2ccncc2)/C1=C(/O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is BFVQNDALRFCBOS-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H16N4O5/c27-20(15-4-6-17(7-5-15)26(30)31)18-19(14-8-11-23-12-9-14)25(22(29)21(18)28)13-16-3-1-2-10-24-16/h1-12,19,27H,13H2/b20-18-.
What are the key properties of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-2-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 (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108634347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).