(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione

C36H44N2O5 — CID 6191896

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

(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6191896) has the molecular formula C36H44N2O5 and a molecular weight of 584.76 g/mol. Its IUPAC name is (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6191896
• Molecular Formula: C36H44N2O5
• Molecular Weight: 584.76 g/mol
• Exact Mass: 584.33
• IUPAC Name: (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(C2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1
• InChI: InChI=1S/C36H44N2O5/c1-5-8-11-24-42-30-18-14-27(15-19-30)33-32(35(40)36(41)38(33)23-22-37(6-2)7-3)34(39)28-16-20-31(21-17-28)43-25-29-13-10-9-12-26(29)4/h9-10,12-21,33,39H,5-8,11,22-25H2,1-4H3/b34-32+
• InChIKey: QPKLQWCKQLBSFB-NWBJSICCSA-N
• XLogP: 6.91
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.76
LogP ≤ 5	6.91
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-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione (CID 6191896) is (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(C2/C(=C(\O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1.

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

The InChIKey is QPKLQWCKQLBSFB-NWBJSICCSA-N. The full InChI is InChI=1S/C36H44N2O5/c1-5-8-11-24-42-30-18-14-27(15-19-30)33-32(35(40)36(41)38(33)23-22-37(6-2)7-3)34(39)28-16-20-31(21-17-28)43-25-29-13-10-9-12-26(29)4/h9-10,12-21,33,39H,5-8,11,22-25H2,1-4H3/b34-32+.

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

(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 584.76 g/mol, XLogP of 6.91, 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-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6191896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).