(4E)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione

C26H25N4O6+ — CID 44656996

About (4E)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 44656996) has the molecular formula C26H25N4O6+ and a molecular weight of 489.51 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 44656996
• Molecular Formula: C26H25N4O6+
• Molecular Weight: 489.51 g/mol
• Exact Mass: 489.18
• IUPAC Name: (4E)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C26H24N4O6/c1-2-16-36-21-10-6-19(7-11-21)24(31)22-23(18-4-8-20(9-5-18)30(34)35)29(26(33)25(22)32)14-3-13-28-15-12-27-17-28/h2,4-12,15,17,23H,1,3,13-14,16H2,(H,31,32)/p+1
• InChIKey: LXJIAEJVWNYWEZ-UHFFFAOYSA-O
• XLogP: 3.29
• TPSA: 129.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.51
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 44656996) is (4E)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of (4E)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The InChIKey is LXJIAEJVWNYWEZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H24N4O6/c1-2-16-36-21-10-6-19(7-11-21)24(31)22-23(18-4-8-20(9-5-18)30(34)35)29(26(33)25(22)32)14-3-13-28-15-12-27-17-28/h2,4-12,15,17,23H,1,3,13-14,16H2,(H,31,32)/p+1.

What are the key properties of (4E)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

(4E)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 489.51 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 44656996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).