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

C31H28N4O6 — CID 98376896

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

(4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 98376896) has the molecular formula C31H28N4O6 and a molecular weight of 552.59 g/mol. Its IUPAC name is (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 98376896
• Molecular Formula: C31H28N4O6
• Molecular Weight: 552.59 g/mol
• Exact Mass: 552.20
• IUPAC Name: (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccc([N+](=O)[O-])c3)cc2)c1
• InChI: InChI=1S/C31H28N4O6/c1-21-5-2-6-22(17-21)19-41-26-11-9-23(10-12-26)29(36)27-28(24-7-3-8-25(18-24)35(39)40)34(31(38)30(27)37)15-4-14-33-16-13-32-20-33/h2-3,5-13,16-18,20,28,36H,4,14-15,19H2,1H3/b29-27+/t28-/m0/s1
• InChIKey: RVYPRPHDPFCKPS-TXTDGAROSA-N
• XLogP: 5.19
• TPSA: 127.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.59
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 98376896) is (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccc([N+](=O)[O-])c3)cc2)c1.

What is the InChIKey of (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The InChIKey is RVYPRPHDPFCKPS-TXTDGAROSA-N. The full InChI is InChI=1S/C31H28N4O6/c1-21-5-2-6-22(17-21)19-41-26-11-9-23(10-12-26)29(36)27-28(24-7-3-8-25(18-24)35(39)40)34(31(38)30(27)37)15-4-14-33-16-13-32-20-33/h2-3,5-13,16-18,20,28,36H,4,14-15,19H2,1H3/b29-27+/t28-/m0/s1.

What are the key properties of (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

(4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 552.59 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98376896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).