(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione

C32H44N2O5 — CID 6118685

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

(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6118685) has the molecular formula C32H44N2O5 and a molecular weight of 536.71 g/mol. Its IUPAC name is (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6118685
• Molecular Formula: C32H44N2O5
• Molecular Weight: 536.71 g/mol
• Exact Mass: 536.33
• IUPAC Name: (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(C2/C(=C(\O)c3ccc(OCCC)cc3C)C(=O)C(=O)N2CCN(CC)CC)cc1
• InChI: InChI=1S/C32H44N2O5/c1-6-10-11-21-39-25-14-12-24(13-15-25)29-28(31(36)32(37)34(29)19-18-33(8-3)9-4)30(35)27-17-16-26(22-23(27)5)38-20-7-2/h12-17,22,29,35H,6-11,18-21H2,1-5H3/b30-28+
• InChIKey: BLWZRMJOCPOOSS-SJCQXOIGSA-N
• XLogP: 6.12
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.71
LogP ≤ 5	6.12
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 (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (CID 6118685) is (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(C2/C(=C(\O)c3ccc(OCCC)cc3C)C(=O)C(=O)N2CCN(CC)CC)cc1.

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

The InChIKey is BLWZRMJOCPOOSS-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H44N2O5/c1-6-10-11-21-39-25-14-12-24(13-15-25)29-28(31(36)32(37)34(29)19-18-33(8-3)9-4)30(35)27-17-16-26(22-23(27)5)38-20-7-2/h12-17,22,29,35H,6-11,18-21H2,1-5H3/b30-28+.

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

(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 536.71 g/mol, XLogP of 6.12, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6118685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).