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

C34H40N2O6 — CID 6190969

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

(4E)-5-(4-butoxy-3-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 6190969) has the molecular formula C34H40N2O6 and a molecular weight of 572.70 g/mol. Its IUPAC name is (4E)-5-(4-butoxy-3-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-butoxy-3-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6190969
• Molecular Formula: C34H40N2O6
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.29
• IUPAC Name: (4E)-5-(4-butoxy-3-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC
• InChI: InChI=1S/C34H40N2O6/c1-6-7-19-41-28-16-13-26(21-29(28)40-5)31-30(33(38)34(39)36(31)18-17-35(3)4)32(37)25-11-14-27(15-12-25)42-22-24-10-8-9-23(2)20-24/h8-16,20-21,31,37H,6-7,17-19,22H2,1-5H3/b32-30+
• InChIKey: NWHGQGLEQHLEII-NHQGMKOOSA-N
• XLogP: 5.74
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	5.74
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 (4E)-5-(4-butoxy-3-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-butoxy-3-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione (CID 6190969) is (4E)-5-(4-butoxy-3-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(4-butoxy-3-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione is CCCCOc1ccc(C2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCN(C)C)cc1OC.

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

The InChIKey is NWHGQGLEQHLEII-NHQGMKOOSA-N. The full InChI is InChI=1S/C34H40N2O6/c1-6-7-19-41-28-16-13-26(21-29(28)40-5)31-30(33(38)34(39)36(31)18-17-35(3)4)32(37)25-11-14-27(15-12-25)42-22-24-10-8-9-23(2)20-24/h8-16,20-21,31,37H,6-7,17-19,22H2,1-5H3/b32-30+.

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

(4E)-5-(4-butoxy-3-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 572.70 g/mol, XLogP of 5.74, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-butoxy-3-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6190969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).