(5R)-1-butyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione

C22H22N2O6 — CID 40502932

IUPAC(5R)-1-butyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H22N2O6/c1-3-4-13-23-19(14-5-9-16(10-6-14)24(28)29)18(21(26)22(23)27)20(25)15-7-11-17(30-2)12-8-15/h5-12,19,25H,3-4,13H2,1-2H3/t19-/m1/s1
InChIKeyCFILMRWPJPIRED-LJQANCHMSA-N
MW410.43 g/mol
LogP3.83
Rot. Bonds7

About (5R)-1-butyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione

(5R)-1-butyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 40502932) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is (5R)-1-butyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-1-butyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID40502932
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name(5R)-1-butyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H22N2O6/c1-3-4-13-23-19(14-5-9-16(10-6-14)24(28)29)18(21(26)22(23)27)20(25)15-7-11-17(30-2)12-8-15/h5-12,19,25H,3-4,13H2,1-2H3/t19-/m1/s1
InChIKeyCFILMRWPJPIRED-LJQANCHMSA-N
XLogP3.83
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.83
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

1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4020954
(4E,5R)-1-hexadecyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98317977
(4E,5R)-1-butyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98335433
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108612554
(4E,5R)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 98320898
(5R)-1-butyl-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 7411111
1-butyl-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 2890267
1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 5085696
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40960298
(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98333695
(4E,5S)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98330522
(4Z)-1-butyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612765

Frequently Asked Questions

What is the IUPAC name of (5R)-1-butyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-1-butyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 40502932) is (5R)-1-butyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-1-butyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-1-butyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5R)-1-butyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is CFILMRWPJPIRED-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-3-4-13-23-19(14-5-9-16(10-6-14)24(28)29)18(21(26)22(23)27)20(25)15-7-11-17(30-2)12-8-15/h5-12,19,25H,3-4,13H2,1-2H3/t19-/m1/s1.
What are the key properties of (5R)-1-butyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
(5R)-1-butyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 410.43 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-butyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40502932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).