(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione

C23H19BrN4O5 — CID 6087492

IUPAC(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-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)c1ccc(Br)cc1
InChIInChI=1S/C23H19BrN4O5/c24-16-8-6-15(7-9-16)21(29)19-20(17-4-1-2-5-18(17)28(32)33)27(23(31)22(19)30)12-3-11-26-13-10-25-14-26/h1-2,4-10,13-14,20,29H,3,11-12H2/b21-19+
InChIKeyNNEJEBQLHQSNAT-XUTLUUPISA-N
MW511.33 g/mol
LogP4.07
Rot. Bonds7

About (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 6087492) has the molecular formula C23H19BrN4O5 and a molecular weight of 511.33 g/mol. Its IUPAC name is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID6087492
Molecular FormulaC23H19BrN4O5
Molecular Weight511.33 g/mol
Exact Mass510.05
IUPAC Name(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-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)c1ccc(Br)cc1
InChIInChI=1S/C23H19BrN4O5/c24-16-8-6-15(7-9-16)21(29)19-20(17-4-1-2-5-18(17)28(32)33)27(23(31)22(19)30)12-3-11-26-13-10-25-14-26/h1-2,4-10,13-14,20,29H,3,11-12H2/b21-19+
InChIKeyNNEJEBQLHQSNAT-XUTLUUPISA-N
XLogP4.07
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.33
LogP ≤ 54.07
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

CID 5761460
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CID 23769605
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CID 71460973
CID 71460973
CID 71453811
CID 71453811
CID 71455544
CID 71455544
CID 71459181
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CID 3124186
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CID 71457334
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CID 71460974
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CID 71462706

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione (CID 6087492) is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-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)c1ccc(Br)cc1.
What is the InChIKey of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is NNEJEBQLHQSNAT-XUTLUUPISA-N. The full InChI is InChI=1S/C23H19BrN4O5/c24-16-8-6-15(7-9-16)21(29)19-20(17-4-1-2-5-18(17)28(32)33)27(23(31)22(19)30)12-3-11-26-13-10-25-14-26/h1-2,4-10,13-14,20,29H,3,11-12H2/b21-19+.
What are the key properties of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 511.33 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6087492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).