(4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione

C25H20N2O6 — CID 108596132

IUPAC(4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
SMILESCCOc1cccc(C2/C(=C(/O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2c2ccccc2)c1
InChIInChI=1S/C25H20N2O6/c1-2-33-20-13-7-8-16(15-20)22-21(23(28)17-9-6-12-19(14-17)27(31)32)24(29)25(30)26(22)18-10-4-3-5-11-18/h3-15,22,28H,2H2,1H3/b23-21-
InChIKeySDSPFPOCRLTBJC-LNVKXUELSA-N
MW444.44 g/mol
LogP4.62
Rot. Bonds6

About (4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione

(4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione (PubChem CID 108596132) has the molecular formula C25H20N2O6 and a molecular weight of 444.44 g/mol. Its IUPAC name is (4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
PubChem CID108596132
Molecular FormulaC25H20N2O6
Molecular Weight444.44 g/mol
Exact Mass444.13
IUPAC Name(4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
SMILESCCOc1cccc(C2/C(=C(/O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2c2ccccc2)c1
InChIInChI=1S/C25H20N2O6/c1-2-33-20-13-7-8-16(15-20)22-21(23(28)17-9-6-12-19(14-17)27(31)32)24(29)25(30)26(22)18-10-4-3-5-11-18/h3-15,22,28H,2H2,1H3/b23-21-
InChIKeySDSPFPOCRLTBJC-LNVKXUELSA-N
XLogP4.62
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.62
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)-1-(4-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108675922
(4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108596306
(4E)-5-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108700518
(4E)-5-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108675921
(4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108675748
4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 5167847
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711900
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597729
(4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108636916
(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 1119656
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108577264
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711813

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione (CID 108596132) is (4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione is CCOc1cccc(C2/C(=C(/O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2c2ccccc2)c1.
What is the InChIKey of (4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione?
The InChIKey is SDSPFPOCRLTBJC-LNVKXUELSA-N. The full InChI is InChI=1S/C25H20N2O6/c1-2-33-20-13-7-8-16(15-20)22-21(23(28)17-9-6-12-19(14-17)27(31)32)24(29)25(30)26(22)18-10-4-3-5-11-18/h3-15,22,28H,2H2,1H3/b23-21-.
What are the key properties of (4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione?
(4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione has a molecular weight of 444.44 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108596132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).