4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione

C23H20N4O5 — CID 3124186

IUPAC4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCn2ccnc2)C(c2ccccc2[N+](=O)[O-])C1=C(O)c1ccccc1
InChIInChI=1S/C23H20N4O5/c28-21(16-7-2-1-3-8-16)19-20(17-9-4-5-10-18(17)27(31)32)26(23(30)22(19)29)13-6-12-25-14-11-24-15-25/h1-5,7-11,14-15,20,28H,6,12-13H2
InChIKeyDPFMCYIVZSASJN-UHFFFAOYSA-N
MW432.44 g/mol
LogP3.30
Rot. Bonds7

About 4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione

4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 3124186) has the molecular formula C23H20N4O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is 4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID3124186
Molecular FormulaC23H20N4O5
Molecular Weight432.44 g/mol
Exact Mass432.14
IUPAC Name4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCn2ccnc2)C(c2ccccc2[N+](=O)[O-])C1=C(O)c1ccccc1
InChIInChI=1S/C23H20N4O5/c28-21(16-7-2-1-3-8-16)19-20(17-9-4-5-10-18(17)27(31)32)26(23(30)22(19)29)13-6-12-25-14-11-24-15-25/h1-5,7-11,14-15,20,28H,6,12-13H2
InChIKeyDPFMCYIVZSASJN-UHFFFAOYSA-N
XLogP3.30
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 1119711
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 6087492
(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 1155695
(4E,5R)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 6548410
(2R)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(2-nitrophenyl)-2H-pyrrol-5-one
CID 1112616
(4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98165611
(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6996629
(4E,5S)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 5447595
(4E)-5-(4-bromophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 71515312
(5R)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 41040329
(4E)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-naphthalen-2-ylpyrrolidine-2,3-dione
CID 71514901
2-[(2R,3Z)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid
CID 6981368

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione (CID 3124186) is 4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCCn2ccnc2)C(c2ccccc2[N+](=O)[O-])C1=C(O)c1ccccc1.
What is the InChIKey of 4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is DPFMCYIVZSASJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5/c28-21(16-7-2-1-3-8-16)19-20(17-9-4-5-10-18(17)27(31)32)26(23(30)22(19)29)13-6-12-25-14-11-24-15-25/h1-5,7-11,14-15,20,28H,6,12-13H2.
What are the key properties of 4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 432.44 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3124186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).