5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C36H42N2O7 — CID 4699298

About 5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 4699298) has the molecular formula C36H42N2O7 and a molecular weight of 614.74 g/mol. Its IUPAC name is 5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• PubChem CID: 4699298
• Molecular Formula: C36H42N2O7
• Molecular Weight: 614.74 g/mol
• Exact Mass: 614.30
• IUPAC Name: 5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C2C(=C(O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC
• InChI: InChI=1S/C36H42N2O7/c1-4-5-20-44-30-15-12-27(23-31(30)42-3)33-32(35(40)36(41)38(33)17-16-37-18-21-43-22-19-37)34(39)26-10-13-29(14-11-26)45-24-28-9-7-6-8-25(28)2/h6-15,23,33,39H,4-5,16-22,24H2,1-3H3
• InChIKey: QSDJUEXUYMNTFB-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.74
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 4699298) is 5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The canonical SMILES for 5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is CCCCOc1ccc(C2C(=C(O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC.

What is the InChIKey of 5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The InChIKey is QSDJUEXUYMNTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N2O7/c1-4-5-20-44-30-15-12-27(23-31(30)42-3)33-32(35(40)36(41)38(33)17-16-37-18-21-43-22-19-37)34(39)26-10-13-29(14-11-26)45-24-28-9-7-6-8-25(28)2/h6-15,23,33,39H,4-5,16-22,24H2,1-3H3.

What are the key properties of 5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 614.74 g/mol, XLogP of 5.52, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4699298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).