(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione

C27H28N2O9 — CID 91973035

About (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione

(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione (PubChem CID 91973035) has the molecular formula C27H28N2O9 and a molecular weight of 524.53 g/mol. Its IUPAC name is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
• PubChem CID: 91973035
• Molecular Formula: C27H28N2O9
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.18
• IUPAC Name: (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C2/C(=C(\O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCN2CCCC2)c(OC)c2c1OCO2
• InChI: InChI=1S/C27H28N2O9/c1-33-19-12-16(24(34-2)26-25(19)37-14-38-26)21-20(22(30)15-5-6-17-18(11-15)36-13-35-17)23(31)27(32)29(21)10-9-28-7-3-4-8-28/h5-6,11-12,21,30H,3-4,7-10,13-14H2,1-2H3/b22-20+
• InChIKey: FMZFPJHJUDHDKH-LSDHQDQOSA-N
• XLogP: 2.68
• TPSA: 116.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione (CID 91973035) is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione is COc1cc(C2/C(=C(\O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCN2CCCC2)c(OC)c2c1OCO2.

What is the InChIKey of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?

The InChIKey is FMZFPJHJUDHDKH-LSDHQDQOSA-N. The full InChI is InChI=1S/C27H28N2O9/c1-33-19-12-16(24(34-2)26-25(19)37-14-38-26)21-20(22(30)15-5-6-17-18(11-15)36-13-35-17)23(31)27(32)29(21)10-9-28-7-3-4-8-28/h5-6,11-12,21,30H,3-4,7-10,13-14H2,1-2H3/b22-20+.

What are the key properties of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione?

(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 524.53 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 91973035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).