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

C25H20N2O6 — CID 108577264

IUPAC(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(/O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2c2cccc(C)c2)c1
InChIInChI=1S/C25H20N2O6/c1-15-6-3-9-18(12-15)26-22(16-7-5-11-20(14-16)33-2)21(24(29)25(26)30)23(28)17-8-4-10-19(13-17)27(31)32/h3-14,22,28H,1-2H3/b23-21-
InChIKeyRLOKPXARJDZRKM-LNVKXUELSA-N
MW444.44 g/mol
LogP4.54
Rot. Bonds5

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

(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108577264) has the molecular formula C25H20N2O6 and a molecular weight of 444.44 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108577264
Molecular FormulaC25H20N2O6
Molecular Weight444.44 g/mol
Exact Mass444.13
IUPAC Name(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(/O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2c2cccc(C)c2)c1
InChIInChI=1S/C25H20N2O6/c1-15-6-3-9-18(12-15)26-22(16-7-5-11-20(14-16)33-2)21(24(29)25(26)30)23(28)17-8-4-10-19(13-17)27(31)32/h3-14,22,28H,1-2H3/b23-21-
InChIKeyRLOKPXARJDZRKM-LNVKXUELSA-N
XLogP4.54
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.54
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

(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711900
(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 1119656
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108602572
(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108682336
(4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108596132
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108675139
methyl 3-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108666629
propyl 3-[(3Z)-3-[hydroxy-(3-nitrophenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108714019
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632626
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108698638
ethyl 3-[(3Z)-3-[hydroxy-(3-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108697639
(4E)-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108700518

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108577264) is (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(/O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2c2cccc(C)c2)c1.
What is the InChIKey of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is RLOKPXARJDZRKM-LNVKXUELSA-N. The full InChI is InChI=1S/C25H20N2O6/c1-15-6-3-9-18(12-15)26-22(16-7-5-11-20(14-16)33-2)21(24(29)25(26)30)23(28)17-8-4-10-19(13-17)27(31)32/h3-14,22,28H,1-2H3/b23-21-.
What are the key properties of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 444.44 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108577264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).