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

C35H42N2O6 — CID 4699293

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

5-(4-butoxy-3-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 4699293) has the molecular formula C35H42N2O6 and a molecular weight of 586.73 g/mol. Its IUPAC name is 5-(4-butoxy-3-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(4-butoxy-3-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 4699293
• Molecular Formula: C35H42N2O6
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.30
• IUPAC Name: 5-(4-butoxy-3-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C2C(=C(O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC
• InChI: InChI=1S/C35H42N2O6/c1-6-7-21-42-29-18-15-26(22-30(29)41-5)32-31(34(39)35(40)37(32)20-10-19-36(3)4)33(38)25-13-16-28(17-14-25)43-23-27-12-9-8-11-24(27)2/h8-9,11-18,22,32,38H,6-7,10,19-21,23H2,1-5H3
• InChIKey: ZJDUYHQPERRVPT-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	6.13
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': '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)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 5-(4-butoxy-3-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione (CID 4699293) is 5-(4-butoxy-3-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(4-butoxy-3-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione is CCCCOc1ccc(C2C(=C(O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC.

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

The InChIKey is ZJDUYHQPERRVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O6/c1-6-7-21-42-29-18-15-26(22-30(29)41-5)32-31(34(39)35(40)37(32)20-10-19-36(3)4)33(38)25-13-16-28(17-14-25)43-23-27-12-9-8-11-24(27)2/h8-9,11-18,22,32,38H,6-7,10,19-21,23H2,1-5H3.

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

5-(4-butoxy-3-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 586.73 g/mol, XLogP of 6.13, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-butoxy-3-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 4699293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).