(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione

C28H27N3O6 — CID 18811739

About (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione

(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 18811739) has the molecular formula C28H27N3O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 18811739
• Molecular Formula: C28H27N3O6
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.19
• IUPAC Name: (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H27N3O6/c1-29(2)15-16-30-25(21-9-6-10-22(17-21)31(35)36)24(27(33)28(30)34)26(32)20-11-13-23(14-12-20)37-18-19-7-4-3-5-8-19/h3-14,17,25,32H,15-16,18H2,1-2H3/b26-24+
• InChIKey: WENACJALQJCPBI-SHHOIMCASA-N
• XLogP: 4.16
• TPSA: 113.22 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	501.54
LogP ≤ 5	4.16
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 (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 18811739) is (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

The InChIKey is WENACJALQJCPBI-SHHOIMCASA-N. The full InChI is InChI=1S/C28H27N3O6/c1-29(2)15-16-30-25(21-9-6-10-22(17-21)31(35)36)24(27(33)28(30)34)26(32)20-11-13-23(14-12-20)37-18-19-7-4-3-5-8-19/h3-14,17,25,32H,15-16,18H2,1-2H3/b26-24+.

What are the key properties of (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione?

(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 501.54 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18811739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).