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

C26H22N2O6 — CID 108596305

IUPAC(4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(C2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2C)c1
InChIInChI=1S/C26H22N2O6/c1-3-34-20-9-6-8-18(15-20)23-22(24(29)17-11-13-19(14-12-17)28(32)33)25(30)26(31)27(23)21-10-5-4-7-16(21)2/h4-15,23,29H,3H2,1-2H3/b24-22+
InChIKeyUUOOFEADNZWJHP-ZNTNEXAZSA-N
MW458.47 g/mol
LogP4.93
Rot. Bonds6

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

(4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108596305) has the molecular formula C26H22N2O6 and a molecular weight of 458.47 g/mol. Its IUPAC name is (4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108596305
Molecular FormulaC26H22N2O6
Molecular Weight458.47 g/mol
Exact Mass458.15
IUPAC Name(4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(C2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2C)c1
InChIInChI=1S/C26H22N2O6/c1-3-34-20-9-6-8-18(15-20)23-22(24(29)17-11-13-19(14-12-17)28(32)33)25(30)26(31)27(23)21-10-5-4-7-16(21)2/h4-15,23,29H,3H2,1-2H3/b24-22+
InChIKeyUUOOFEADNZWJHP-ZNTNEXAZSA-N
XLogP4.93
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.93
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)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108596306
(4E)-5-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108675921
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108596293
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108712171
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-hydroxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108647624
(4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108596132
(4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108721409
(4Z)-5-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108675922
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108688847
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108666194
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630410
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108596290

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108596305) is (4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione is CCOc1cccc(C2/C(=C(\O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2c2ccccc2C)c1.
What is the InChIKey of (4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is UUOOFEADNZWJHP-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H22N2O6/c1-3-34-20-9-6-8-18(15-20)23-22(24(29)17-11-13-19(14-12-17)28(32)33)25(30)26(31)27(23)21-10-5-4-7-16(21)2/h4-15,23,29H,3H2,1-2H3/b24-22+.
What are the key properties of (4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 458.47 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108596305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).