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

C27H24N2O8 — CID 91973124

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

(4E)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 91973124) has the molecular formula C27H24N2O8 and a molecular weight of 504.50 g/mol. Its IUPAC name is (4E)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 91973124
• Molecular Formula: C27H24N2O8
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.15
• IUPAC Name: (4E)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccncc3)C2c2cc(OC)c3c(c2OC)OCO3)c1
• InChI: InChI=1S/C27H24N2O8/c1-33-17-6-4-5-16(11-17)22(30)20-21(29(27(32)23(20)31)13-15-7-9-28-10-8-15)18-12-19(34-2)25-26(24(18)35-3)37-14-36-25/h4-12,21,30H,13-14H2,1-3H3/b22-20+
• InChIKey: DIZRJDMQQJYWMT-LSDHQDQOSA-N
• XLogP: 3.46
• TPSA: 116.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (4E)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 91973124) is (4E)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccncc3)C2c2cc(OC)c3c(c2OC)OCO3)c1.

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

The InChIKey is DIZRJDMQQJYWMT-LSDHQDQOSA-N. The full InChI is InChI=1S/C27H24N2O8/c1-33-17-6-4-5-16(11-17)22(30)20-21(29(27(32)23(20)31)13-15-7-9-28-10-8-15)18-12-19(34-2)25-26(24(18)35-3)37-14-36-25/h4-12,21,30H,13-14H2,1-3H3/b22-20+.

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

(4E)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 504.50 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 91973124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).