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

C24H27N3O6 — CID 108580817

IUPAC(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
SMILESCC(C)OCCN1C(=O)C(=O)/C(=C(\O)c2cccc([N+](=O)[O-])c2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C24H27N3O6/c1-15(2)33-13-12-26-21(16-8-10-18(11-9-16)25(3)4)20(23(29)24(26)30)22(28)17-6-5-7-19(14-17)27(31)32/h5-11,14-15,21,28H,12-13H2,1-4H3/b22-20-
InChIKeyQWMAZUWKRSUTDM-XDOYNYLZSA-N
MW453.50 g/mol
LogP3.51
Rot. Bonds8

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

(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (PubChem CID 108580817) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
PubChem CID108580817
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
SMILESCC(C)OCCN1C(=O)C(=O)/C(=C(\O)c2cccc([N+](=O)[O-])c2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C24H27N3O6/c1-15(2)33-13-12-26-21(16-8-10-18(11-9-16)25(3)4)20(23(29)24(26)30)22(28)17-6-5-7-19(14-17)27(31)32/h5-11,14-15,21,28H,12-13H2,1-4H3/b22-20-
InChIKeyQWMAZUWKRSUTDM-XDOYNYLZSA-N
XLogP3.51
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108601961
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108641982
(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
(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108690125
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108580813
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108580846
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586152
(4Z)-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108641414
(5R)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 7461502
(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679647

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (CID 108580817) is (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is CC(C)OCCN1C(=O)C(=O)/C(=C(\O)c2cccc([N+](=O)[O-])c2)C1c1ccc(N(C)C)cc1.
What is the InChIKey of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
The InChIKey is QWMAZUWKRSUTDM-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-15(2)33-13-12-26-21(16-8-10-18(11-9-16)25(3)4)20(23(29)24(26)30)22(28)17-6-5-7-19(14-17)27(31)32/h5-11,14-15,21,28H,12-13H2,1-4H3/b22-20-.
What are the key properties of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione has a molecular weight of 453.50 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108580817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).