(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione

C25H20N2O6 — CID 108599393

IUPAC(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
SMILESCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C2c2ccccc2)c1
InChIInChI=1S/C25H20N2O6/c1-33-20-9-5-6-16(14-20)15-26-22(17-7-3-2-4-8-17)21(24(29)25(26)30)23(28)18-10-12-19(13-11-18)27(31)32/h2-14,22,28H,15H2,1H3/b23-21-
InChIKeyFABSHQARGNSUBJ-LNVKXUELSA-N
MW444.44 g/mol
LogP4.23
Rot. Bonds6

About (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108599393) has the molecular formula C25H20N2O6 and a molecular weight of 444.44 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
PubChem CID108599393
Molecular FormulaC25H20N2O6
Molecular Weight444.44 g/mol
Exact Mass444.13
IUPAC Name(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
SMILESCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C2c2ccccc2)c1
InChIInChI=1S/C25H20N2O6/c1-33-20-9-5-6-16(14-20)15-26-22(17-7-3-2-4-8-17)21(24(29)25(26)30)23(28)18-10-12-19(13-11-18)27(31)32/h2-14,22,28H,15H2,1H3/b23-21-
InChIKeyFABSHQARGNSUBJ-LNVKXUELSA-N
XLogP4.23
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.23
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

1-benzyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 2889339
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108699856
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6288253
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108599408
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592228
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108694547
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613413
1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 3378055
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108599407
(5S)-1-benzyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 1310601
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108599372
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108585109

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione (CID 108599393) is (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione is COc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C2c2ccccc2)c1.
What is the InChIKey of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is FABSHQARGNSUBJ-LNVKXUELSA-N. The full InChI is InChI=1S/C25H20N2O6/c1-33-20-9-5-6-16(14-20)15-26-22(17-7-3-2-4-8-17)21(24(29)25(26)30)23(28)18-10-12-19(13-11-18)27(31)32/h2-14,22,28H,15H2,1H3/b23-21-.
What are the key properties of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 444.44 g/mol, XLogP of 4.23, 6 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-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108599393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).