(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

C25H21N3O5 — CID 108591010

IUPAC(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCC(C)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C2c2cccnc2)cc1
InChIInChI=1S/C25H21N3O5/c1-15(2)16-5-9-19(10-6-16)27-22(18-4-3-13-26-14-18)21(24(30)25(27)31)23(29)17-7-11-20(12-8-17)28(32)33/h3-15,22,29H,1-2H3/b23-21-
InChIKeyMXYVAZHBJMYIAF-LNVKXUELSA-N
MW443.46 g/mol
LogP4.74
Rot. Bonds5

About (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108591010) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108591010
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCC(C)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C2c2cccnc2)cc1
InChIInChI=1S/C25H21N3O5/c1-15(2)16-5-9-19(10-6-16)27-22(18-4-3-13-26-14-18)21(24(30)25(27)31)23(29)17-7-11-20(12-8-17)28(32)33/h3-15,22,29H,1-2H3/b23-21-
InChIKeyMXYVAZHBJMYIAF-LNVKXUELSA-N
XLogP4.74
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.74
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

4-[(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzonitrile
CID 108630346
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108672964
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methylphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108583970
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108581886
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591022
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 7394923
(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591966
(4Z)-1-(4-tert-butylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591098
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 6078715
(4Z)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108688499
(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629220
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40793640

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108591010) is (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is CC(C)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C2c2cccnc2)cc1.
What is the InChIKey of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is MXYVAZHBJMYIAF-LNVKXUELSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-15(2)16-5-9-19(10-6-16)27-22(18-4-3-13-26-14-18)21(24(30)25(27)31)23(29)17-7-11-20(12-8-17)28(32)33/h3-15,22,29H,1-2H3/b23-21-.
What are the key properties of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 443.46 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108591010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).