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

C26H28N2O7 — CID 91972945

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

(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione (PubChem CID 91972945) has the molecular formula C26H28N2O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
• PubChem CID: 91972945
• Molecular Formula: C26H28N2O7
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.19
• IUPAC Name: (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCCC3)C2c2cc(OC)c3c(c2)OCO3)c1
• InChI: InChI=1S/C26H28N2O7/c1-32-18-7-5-6-16(12-18)23(29)21-22(17-13-19(33-2)25-20(14-17)34-15-35-25)28(26(31)24(21)30)11-10-27-8-3-4-9-27/h5-7,12-14,22,29H,3-4,8-11,15H2,1-2H3/b23-21+
• InChIKey: MIWMJGJDZDJEAG-XTQSDGFTSA-N
• XLogP: 2.95
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione (CID 91972945) is (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione is COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCCC3)C2c2cc(OC)c3c(c2)OCO3)c1.

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

The InChIKey is MIWMJGJDZDJEAG-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H28N2O7/c1-32-18-7-5-6-16(12-18)23(29)21-22(17-13-19(33-2)25-20(14-17)34-15-35-25)28(26(31)24(21)30)11-10-27-8-3-4-9-27/h5-7,12-14,22,29H,3-4,8-11,15H2,1-2H3/b23-21+.

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

(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 480.52 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 91972945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).