1-benzyl-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione

C33H35NO6 — CID 4029353

About 1-benzyl-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione

1-benzyl-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 4029353) has the molecular formula C33H35NO6 and a molecular weight of 541.64 g/mol. Its IUPAC name is 1-benzyl-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-benzyl-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 4029353
• Molecular Formula: C33H35NO6
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.25
• IUPAC Name: 1-benzyl-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C2C(=C(O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1OCC
• InChI: InChI=1S/C33H35NO6/c1-4-6-16-39-27-15-12-23(19-28(27)38-5-2)30-29(31(35)24-13-14-26-25(18-24)17-21(3)40-26)32(36)33(37)34(30)20-22-10-8-7-9-11-22/h7-15,18-19,21,30,35H,4-6,16-17,20H2,1-3H3
• InChIKey: DOYAWPOMTUOPHU-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.64
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 1-benzyl-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 1-benzyl-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (CID 4029353) is 1-benzyl-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for 1-benzyl-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for 1-benzyl-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is CCCCOc1ccc(C2C(=C(O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1OCC.

What is the InChIKey of 1-benzyl-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is DOYAWPOMTUOPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO6/c1-4-6-16-39-27-15-12-23(19-28(27)38-5-2)30-29(31(35)24-13-14-26-25(18-24)17-21(3)40-26)32(36)33(37)34(30)20-22-10-8-7-9-11-22/h7-15,18-19,21,30,35H,4-6,16-17,20H2,1-3H3.

What are the key properties of 1-benzyl-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

1-benzyl-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 541.64 g/mol, XLogP of 6.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 4029353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).