1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione

C30H40N2O5 — CID 4513885

About 1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione

1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4513885) has the molecular formula C30H40N2O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4513885
• Molecular Formula: C30H40N2O5
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.29
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(C2C(=C(O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1
• InChI: InChI=1S/C30H40N2O5/c1-6-7-8-19-36-24-13-9-22(10-14-24)27-26(29(34)30(35)32(27)18-17-31(4)5)28(33)23-11-15-25(16-12-23)37-20-21(2)3/h9-16,21,27,33H,6-8,17-20H2,1-5H3
• InChIKey: XBYYVJSBOGNFIK-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (CID 4513885) is 1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(C2C(=C(O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1.

What is the InChIKey of 1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is XBYYVJSBOGNFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O5/c1-6-7-8-19-36-24-13-9-22(10-14-24)27-26(29(34)30(35)32(27)18-17-31(4)5)28(33)23-11-15-25(16-12-23)37-20-21(2)3/h9-16,21,27,33H,6-8,17-20H2,1-5H3.

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

1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 508.66 g/mol, XLogP of 5.27, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4513885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).