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

C25H19N3O6 — CID 98189489

IUPAC(4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
SMILESC=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H19N3O6/c1-2-14-34-19-11-9-16(10-12-19)23(29)21-22(17-6-5-7-18(15-17)28(32)33)27(25(31)24(21)30)20-8-3-4-13-26-20/h2-13,15,22,29H,1,14H2/b23-21+/t22-/m1/s1
InChIKeyULANRLUWFSQBFO-HOGKFDNTSA-N
MW457.44 g/mol
LogP4.18
Rot. Bonds7

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

(4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 98189489) has the molecular formula C25H19N3O6 and a molecular weight of 457.44 g/mol. Its IUPAC name is (4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID98189489
Molecular FormulaC25H19N3O6
Molecular Weight457.44 g/mol
Exact Mass457.13
IUPAC Name(4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
SMILESC=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H19N3O6/c1-2-14-34-19-11-9-16(10-12-19)23(29)21-22(17-6-5-7-18(15-17)28(32)33)27(25(31)24(21)30)20-8-3-4-13-26-20/h2-13,15,22,29H,1,14H2/b23-21+/t22-/m1/s1
InChIKeyULANRLUWFSQBFO-HOGKFDNTSA-N
XLogP4.18
TPSA122.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 54.18
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 7460970
5-(3-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 3801732
(5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 40904823
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 73453314
(4E,5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 98189350
(5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 41079394
4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 5112349
(5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 41007877
(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 27304307
4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 5167847
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 1324992
(5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 40857800

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione (CID 98189489) is (4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione is C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is ULANRLUWFSQBFO-HOGKFDNTSA-N. The full InChI is InChI=1S/C25H19N3O6/c1-2-14-34-19-11-9-16(10-12-19)23(29)21-22(17-6-5-7-18(15-17)28(32)33)27(25(31)24(21)30)20-8-3-4-13-26-20/h2-13,15,22,29H,1,14H2/b23-21+/t22-/m1/s1.
What are the key properties of (4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
(4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 457.44 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 98189489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).