(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C25H28N2O6 — CID 108601961

IUPAC(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCC(C)OCCN1C(=O)C(=O)/C(=C(\O)c2cccc([N+](=O)[O-])c2)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C25H28N2O6/c1-15(2)17-8-10-18(11-9-17)22-21(23(28)19-6-5-7-20(14-19)27(31)32)24(29)25(30)26(22)12-13-33-16(3)4/h5-11,14-16,22,28H,12-13H2,1-4H3/b23-21-
InChIKeyLXYJUUCOUWBEOH-LNVKXUELSA-N
MW452.51 g/mol
LogP4.56
Rot. Bonds8

About (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108601961) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
PubChem CID108601961
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCC(C)OCCN1C(=O)C(=O)/C(=C(\O)c2cccc([N+](=O)[O-])c2)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C25H28N2O6/c1-15(2)17-8-10-18(11-9-17)22-21(23(28)19-6-5-7-20(14-19)27(31)32)24(29)25(30)26(22)12-13-33-16(3)4/h5-11,14-16,22,28H,12-13H2,1-4H3/b23-21-
InChIKeyLXYJUUCOUWBEOH-LNVKXUELSA-N
XLogP4.56
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.56
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-(4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108641982
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108580817
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632182
(5R)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 124605573
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108576829
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108601936
(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108690125
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586152
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108641564
4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 132717412
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 102565321
(5R)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 7461502

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 108601961) is (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CC(C)OCCN1C(=O)C(=O)/C(=C(\O)c2cccc([N+](=O)[O-])c2)C1c1ccc(C(C)C)cc1.
What is the InChIKey of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is LXYJUUCOUWBEOH-LNVKXUELSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-15(2)17-8-10-18(11-9-17)22-21(23(28)19-6-5-7-20(14-19)27(31)32)24(29)25(30)26(22)12-13-33-16(3)4/h5-11,14-16,22,28H,12-13H2,1-4H3/b23-21-.
What are the key properties of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 452.51 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108601961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).