(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione

C26H22N2O7 — CID 98318753

IUPAC(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H22N2O7/c1-3-35-21-12-6-17(7-13-21)24(29)22-23(16-4-8-19(9-5-16)28(32)33)27(26(31)25(22)30)18-10-14-20(34-2)15-11-18/h4-15,23,29H,3H2,1-2H3/b24-22+/t23-/m1/s1
InChIKeyVKBMLUKBKVEGGW-ZHHPLPSFSA-N
MW474.47 g/mol
LogP4.63
Rot. Bonds7

About (4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione

(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 98318753) has the molecular formula C26H22N2O7 and a molecular weight of 474.47 g/mol. Its IUPAC name is (4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID98318753
Molecular FormulaC26H22N2O7
Molecular Weight474.47 g/mol
Exact Mass474.14
IUPAC Name(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H22N2O7/c1-3-35-21-12-6-17(7-13-21)24(29)22-23(16-4-8-19(9-5-16)28(32)33)27(26(31)25(22)30)18-10-14-20(34-2)15-11-18/h4-15,23,29H,3H2,1-2H3/b24-22+/t23-/m1/s1
InChIKeyVKBMLUKBKVEGGW-ZHHPLPSFSA-N
XLogP4.63
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1,5-bis(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 41015734
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108595010
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108582234
(4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 98327440
4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 5167847
(4E)-5-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108675921
5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 3779345
(4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98336095
(4E)-1-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665343
(4E)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108674704
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 94482094
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40588219

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 98318753) is (4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is VKBMLUKBKVEGGW-ZHHPLPSFSA-N. The full InChI is InChI=1S/C26H22N2O7/c1-3-35-21-12-6-17(7-13-21)24(29)22-23(16-4-8-19(9-5-16)28(32)33)27(26(31)25(22)30)18-10-14-20(34-2)15-11-18/h4-15,23,29H,3H2,1-2H3/b24-22+/t23-/m1/s1.
What are the key properties of (4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 474.47 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98318753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).