(4E)-1-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione

C32H36N2O5 — CID 108696233

About (4E)-1-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108696233) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is (4E)-1-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108696233
• Molecular Formula: C32H36N2O5
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.26
• IUPAC Name: (4E)-1-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(C3CCN(Cc4ccccc4)CC3)C2c2ccco2)cc1C(C)C
• InChI: InChI=1S/C32H36N2O5/c1-20(2)24-18-25(21(3)17-27(24)38-4)30(35)28-29(26-11-8-16-39-26)34(32(37)31(28)36)23-12-14-33(15-13-23)19-22-9-6-5-7-10-22/h5-11,16-18,20,23,29,35H,12-15,19H2,1-4H3/b30-28+
• InChIKey: ARSFSAYGHGINNV-SJCQXOIGSA-N
• XLogP: 5.81
• TPSA: 83.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	5.81
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-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108696233) is (4E)-1-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(C3CCN(Cc4ccccc4)CC3)C2c2ccco2)cc1C(C)C.

What is the InChIKey of (4E)-1-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is ARSFSAYGHGINNV-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-20(2)24-18-25(21(3)17-27(24)38-4)30(35)28-29(26-11-8-16-39-26)34(32(37)31(28)36)23-12-14-33(15-13-23)19-22-9-6-5-7-10-22/h5-11,16-18,20,23,29,35H,12-15,19H2,1-4H3/b30-28+.

What are the key properties of (4E)-1-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

(4E)-1-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 528.65 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108696233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).