4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

C28H26N2O7 — CID 4698722

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

4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 4698722) has the molecular formula C28H26N2O7 and a molecular weight of 502.52 g/mol. Its IUPAC name is 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 4698722
• Molecular Formula: C28H26N2O7
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.17
• IUPAC Name: 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3ccccc3C)cc2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H26N2O7/c1-18-6-3-4-7-21(18)17-37-23-12-10-19(11-13-23)26(31)24-25(20-8-5-9-22(16-20)30(34)35)29(14-15-36-2)28(33)27(24)32/h3-13,16,25,31H,14-15,17H2,1-2H3
• InChIKey: IKVQWKVFULRBTO-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 119.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 4698722) is 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3ccccc3C)cc2)C1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is IKVQWKVFULRBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O7/c1-18-6-3-4-7-21(18)17-37-23-12-10-19(11-13-23)26(31)24-25(20-8-5-9-22(16-20)30(34)35)29(14-15-36-2)28(33)27(24)32/h3-13,16,25,31H,14-15,17H2,1-2H3.

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

4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 502.52 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4698722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).