4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

C23H19N3O7 — CID 5112349

IUPAC4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3cc(C)on3)C2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H19N3O7/c1-3-32-17-9-7-14(8-10-17)21(27)19-20(15-5-4-6-16(12-15)26(30)31)25(23(29)22(19)28)18-11-13(2)33-24-18/h4-12,20,27H,3H2,1-2H3
InChIKeyZZDRLHGVQSWUFI-UHFFFAOYSA-N
MW449.42 g/mol
LogP3.92
Rot. Bonds6

About 4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 5112349) has the molecular formula C23H19N3O7 and a molecular weight of 449.42 g/mol. Its IUPAC name is 4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID5112349
Molecular FormulaC23H19N3O7
Molecular Weight449.42 g/mol
Exact Mass449.12
IUPAC Name4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3cc(C)on3)C2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H19N3O7/c1-3-32-17-9-7-14(8-10-17)21(27)19-20(15-5-4-6-16(12-15)26(30)31)25(23(29)22(19)28)18-11-13(2)33-24-18/h4-12,20,27H,3H2,1-2H3
InChIKeyZZDRLHGVQSWUFI-UHFFFAOYSA-N
XLogP3.92
TPSA136.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 53.92
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-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 5167847
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 3818061
(4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 98379647
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 40835923
(4E)-5-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108675921
(4E,5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 98348873
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 40983925
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 40983921
(4Z)-5-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108675922
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 40619913
(4E,5S)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 98324490
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 40928339

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 5112349) is 4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(c3cc(C)on3)C2c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is ZZDRLHGVQSWUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O7/c1-3-32-17-9-7-14(8-10-17)21(27)19-20(15-5-4-6-16(12-15)26(30)31)25(23(29)22(19)28)18-11-13(2)33-24-18/h4-12,20,27H,3H2,1-2H3.
What are the key properties of 4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 449.42 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5112349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).