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

C24H28N4O5 — CID 108581718

IUPAC(4Z)-5-[4-(dimethylamino)phenyl]-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
SMILESCN(C)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc([N+](=O)[O-])cc2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C24H28N4O5/c1-25(2)14-5-15-27-21(16-6-10-18(11-7-16)26(3)4)20(23(30)24(27)31)22(29)17-8-12-19(13-9-17)28(32)33/h6-13,21,29H,5,14-15H2,1-4H3/b22-20-
InChIKeyZHXVOCLZWFMBOY-XDOYNYLZSA-N
MW452.51 g/mol
LogP3.03
Rot. Bonds8

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

(4Z)-5-[4-(dimethylamino)phenyl]-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108581718) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is (4Z)-5-[4-(dimethylamino)phenyl]-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-[4-(dimethylamino)phenyl]-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108581718
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Name(4Z)-5-[4-(dimethylamino)phenyl]-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
SMILESCN(C)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc([N+](=O)[O-])cc2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C24H28N4O5/c1-25(2)14-5-15-27-21(16-6-10-18(11-7-16)26(3)4)20(23(30)24(27)31)22(29)17-8-12-19(13-9-17)28(32)33/h6-13,21,29H,5,14-15H2,1-4H3/b22-20-
InChIKeyZHXVOCLZWFMBOY-XDOYNYLZSA-N
XLogP3.03
TPSA107.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.03
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

4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 2909489
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634730
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 5345472
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40984226
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 28664826
(5S)-5-[4-(dimethylamino)phenyl]-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 1156215
(4Z)-1-[3-(dimethylamino)propyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108611757
1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 2917471
(4E,5R)-1-butyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98335433
(5S)-1-[3-(diethylamino)propyl]-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 1332700
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1155305
(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40922847

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-[4-(dimethylamino)phenyl]-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-[4-(dimethylamino)phenyl]-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione (CID 108581718) is (4Z)-5-[4-(dimethylamino)phenyl]-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-[4-(dimethylamino)phenyl]-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-[4-(dimethylamino)phenyl]-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione is CN(C)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc([N+](=O)[O-])cc2)C1c1ccc(N(C)C)cc1.
What is the InChIKey of (4Z)-5-[4-(dimethylamino)phenyl]-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is ZHXVOCLZWFMBOY-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-25(2)14-5-15-27-21(16-6-10-18(11-7-16)26(3)4)20(23(30)24(27)31)22(29)17-8-12-19(13-9-17)28(32)33/h6-13,21,29H,5,14-15H2,1-4H3/b22-20-.
What are the key properties of (4Z)-5-[4-(dimethylamino)phenyl]-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-5-[4-(dimethylamino)phenyl]-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 452.51 g/mol, XLogP of 3.03, 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]-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108581718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).