(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

C25H21N3O7 — CID 45125274

IUPAC(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccncc3)C2c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C25H21N3O7/c1-34-19-8-5-17(13-20(19)35-2)23(29)21-22(16-3-6-18(7-4-16)28(32)33)27(25(31)24(21)30)14-15-9-11-26-12-10-15/h3-13,22,29H,14H2,1-2H3/b23-21+
InChIKeyBHSZOEBHPZQVSN-XTQSDGFTSA-N
MW475.46 g/mol
LogP3.63
Rot. Bonds7

About (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 45125274) has the molecular formula C25H21N3O7 and a molecular weight of 475.46 g/mol. Its IUPAC name is (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
PubChem CID45125274
Molecular FormulaC25H21N3O7
Molecular Weight475.46 g/mol
Exact Mass475.14
IUPAC Name(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccncc3)C2c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C25H21N3O7/c1-34-19-8-5-17(13-20(19)35-2)23(29)21-22(16-3-6-18(7-4-16)28(32)33)27(25(31)24(21)30)14-15-9-11-26-12-10-15/h3-13,22,29H,14H2,1-2H3/b23-21+
InChIKeyBHSZOEBHPZQVSN-XTQSDGFTSA-N
XLogP3.63
TPSA132.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 73260336
(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 27305651
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108691062
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108576675
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594216
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108579890
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108642960
1-benzyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 2889339
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108600396
(4Z)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108701301
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108634524
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6288253

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 45125274) is (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccncc3)C2c2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is BHSZOEBHPZQVSN-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H21N3O7/c1-34-19-8-5-17(13-20(19)35-2)23(29)21-22(16-3-6-18(7-4-16)28(32)33)27(25(31)24(21)30)14-15-9-11-26-12-10-15/h3-13,22,29H,14H2,1-2H3/b23-21+.
What are the key properties of (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 475.46 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 45125274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).