(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C27H28N2O10 — CID 91972942

About (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 91972942) has the molecular formula C27H28N2O10 and a molecular weight of 540.53 g/mol. Its IUPAC name is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• PubChem CID: 91972942
• Molecular Formula: C27H28N2O10
• Molecular Weight: 540.53 g/mol
• Exact Mass: 540.17
• IUPAC Name: (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• SMILES: COc1c(C2/C(=C(\O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCN2CCOCC2)cc2c(c1OC)OCO2
• InChI: InChI=1S/C27H28N2O10/c1-33-24-16(12-19-25(26(24)34-2)39-14-38-19)21-20(22(30)15-3-4-17-18(11-15)37-13-36-17)23(31)27(32)29(21)6-5-28-7-9-35-10-8-28/h3-4,11-12,21,30H,5-10,13-14H2,1-2H3/b22-20+
• InChIKey: LDTRTGJTKKULNP-LSDHQDQOSA-N
• XLogP: 1.92
• TPSA: 125.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.53
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 91972942) is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is COc1c(C2/C(=C(\O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCN2CCOCC2)cc2c(c1OC)OCO2.

What is the InChIKey of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The InChIKey is LDTRTGJTKKULNP-LSDHQDQOSA-N. The full InChI is InChI=1S/C27H28N2O10/c1-33-24-16(12-19-25(26(24)34-2)39-14-38-19)21-20(22(30)15-3-4-17-18(11-15)37-13-36-17)23(31)27(32)29(21)6-5-28-7-9-35-10-8-28/h3-4,11-12,21,30H,5-10,13-14H2,1-2H3/b22-20+.

What are the key properties of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 540.53 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 91972942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).