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

C31H33N3O6 — CID 98375440

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

(4E,5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 98375440) has the molecular formula C31H33N3O6 and a molecular weight of 543.62 g/mol. Its IUPAC name is (4E,5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 98375440
• Molecular Formula: C31H33N3O6
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.24
• IUPAC Name: (4E,5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C31H33N3O6/c1-4-32(5-2)17-18-33-28(23-11-13-24(14-12-23)34(38)39)27(30(36)31(33)37)29(35)26-16-15-25(19-21(26)3)40-20-22-9-7-6-8-10-22/h6-16,19,28,35H,4-5,17-18,20H2,1-3H3/b29-27+/t28-/m0/s1
• InChIKey: SREFVLCPULPRIF-TXTDGAROSA-N
• XLogP: 5.25
• TPSA: 113.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	5.25
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,5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 98375440) is (4E,5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is SREFVLCPULPRIF-TXTDGAROSA-N. The full InChI is InChI=1S/C31H33N3O6/c1-4-32(5-2)17-18-33-28(23-11-13-24(14-12-23)34(38)39)27(30(36)31(33)37)29(35)26-16-15-25(19-21(26)3)40-20-22-9-7-6-8-10-22/h6-16,19,28,35H,4-5,17-18,20H2,1-3H3/b29-27+/t28-/m0/s1.

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

(4E,5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 543.62 g/mol, XLogP of 5.25, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98375440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).