5-(4-butoxyphenyl)-4-[hydroxy-[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C33H37NO6 — CID 3688509

About 5-(4-butoxyphenyl)-4-[hydroxy-[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

5-(4-butoxyphenyl)-4-[hydroxy-[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 3688509) has the molecular formula C33H37NO6 and a molecular weight of 543.66 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-4-[hydroxy-[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(4-butoxyphenyl)-4-[hydroxy-[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
• PubChem CID: 3688509
• Molecular Formula: C33H37NO6
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.26
• IUPAC Name: 5-(4-butoxyphenyl)-4-[hydroxy-[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C2C(=C(O)c3ccc(OCc4ccc(C)cc4)cc3)C(=O)C(=O)N2CCCOC)cc1
• InChI: InChI=1S/C33H37NO6/c1-4-5-21-39-27-15-11-25(12-16-27)30-29(32(36)33(37)34(30)19-6-20-38-3)31(35)26-13-17-28(18-14-26)40-22-24-9-7-23(2)8-10-24/h7-18,30,35H,4-6,19-22H2,1-3H3
• InChIKey: ZYHFJVPIGHHFRC-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	6.21
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 5-(4-butoxyphenyl)-4-[hydroxy-[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(4-butoxyphenyl)-4-[hydroxy-[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 3688509) is 5-(4-butoxyphenyl)-4-[hydroxy-[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(4-butoxyphenyl)-4-[hydroxy-[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is CCCCOc1ccc(C2C(=C(O)c3ccc(OCc4ccc(C)cc4)cc3)C(=O)C(=O)N2CCCOC)cc1.

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

The InChIKey is ZYHFJVPIGHHFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO6/c1-4-5-21-39-27-15-11-25(12-16-27)30-29(32(36)33(37)34(30)19-6-20-38-3)31(35)26-13-17-28(18-14-26)40-22-24-9-7-23(2)8-10-24/h7-18,30,35H,4-6,19-22H2,1-3H3.

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

5-(4-butoxyphenyl)-4-[hydroxy-[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 543.66 g/mol, XLogP of 6.21, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-butoxyphenyl)-4-[hydroxy-[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3688509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).