(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-methyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione

C20H18N2O6 — CID 110276935

IUPAC(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-methyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N2O6/c1-11-7-8-15(28-3)14(9-11)18(23)16-17(21(2)20(25)19(16)24)12-5-4-6-13(10-12)22(26)27/h4-10,17,23H,1-3H3/b18-16+
InChIKeyUNOQOCWRSRFAGF-FBMGVBCBSA-N
MW382.37 g/mol
LogP2.96
Rot. Bonds4

About (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-methyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-methyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 110276935) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-methyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-methyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID110276935
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-methyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N2O6/c1-11-7-8-15(28-3)14(9-11)18(23)16-17(21(2)20(25)19(16)24)12-5-4-6-13(10-12)22(26)27/h4-10,17,23H,1-3H3/b18-16+
InChIKeyUNOQOCWRSRFAGF-FBMGVBCBSA-N
XLogP2.96
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.96
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

(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-methylpyrrolidine-2,3-dione
CID 110276946
(4E)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6123059
(5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 40909683
(5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 1296016
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 110276942
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 5088636
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6243569
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 6961548
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618547
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108578062
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 41004253
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640648

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-methyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-methyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 110276935) is (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-methyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-methyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-methyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione is COc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(C)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-methyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is UNOQOCWRSRFAGF-FBMGVBCBSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-11-7-8-15(28-3)14(9-11)18(23)16-17(21(2)20(25)19(16)24)12-5-4-6-13(10-12)22(26)27/h4-10,17,23H,1-3H3/b18-16+.
What are the key properties of (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-methyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-methyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 382.37 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-methyl-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 110276935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).