(4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

C33H37NO6 — CID 108704597

About (4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

(4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 108704597) has the molecular formula C33H37NO6 and a molecular weight of 543.66 g/mol. Its IUPAC name is (4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108704597
• Molecular Formula: C33H37NO6
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.26
• IUPAC Name: (4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2c2ccc(C)cc2C)ccc1OC
• InChI: InChI=1S/C33H37NO6/c1-8-39-28-17-23(10-14-27(28)38-7)30-29(31(35)24-11-13-26(22(6)16-24)40-18-19(2)3)32(36)33(37)34(30)25-12-9-20(4)15-21(25)5/h9-17,19,30,35H,8,18H2,1-7H3/b31-29+
• InChIKey: LZPQQIMMVXZZDO-OWWNRXNESA-N
• XLogP: 6.68
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	6.68
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (CID 108704597) is (4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2c2ccc(C)cc2C)ccc1OC.

What is the InChIKey of (4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?

The InChIKey is LZPQQIMMVXZZDO-OWWNRXNESA-N. The full InChI is InChI=1S/C33H37NO6/c1-8-39-28-17-23(10-14-27(28)38-7)30-29(31(35)24-11-13-26(22(6)16-24)40-18-19(2)3)32(36)33(37)34(30)25-12-9-20(4)15-21(25)5/h9-17,19,30,35H,8,18H2,1-7H3/b31-29+.

What are the key properties of (4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?

(4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 543.66 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108704597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).