(4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C31H31NO7 — CID 108689335

About (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108689335) has the molecular formula C31H31NO7 and a molecular weight of 529.59 g/mol. Its IUPAC name is (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108689335
• Molecular Formula: C31H31NO7
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.21
• IUPAC Name: (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccc4c(c3)OCO4)C2c2ccc(OC)cc2)cc1C(C)C
• InChI: InChI=1S/C31H31NO7/c1-5-37-24-13-9-21(15-23(24)18(2)3)29(33)27-28(20-7-10-22(36-4)11-8-20)32(31(35)30(27)34)16-19-6-12-25-26(14-19)39-17-38-25/h6-15,18,28,33H,5,16-17H2,1-4H3/b29-27+
• InChIKey: LRQOZGQNJKEYAV-ORIPQNMZSA-N
• XLogP: 5.57
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(1,3-benzodioxol-5-ylmethyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108689335) is (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccc4c(c3)OCO4)C2c2ccc(OC)cc2)cc1C(C)C.

What is the InChIKey of (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is LRQOZGQNJKEYAV-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H31NO7/c1-5-37-24-13-9-21(15-23(24)18(2)3)29(33)27-28(20-7-10-22(36-4)11-8-20)32(31(35)30(27)34)16-19-6-12-25-26(14-19)39-17-38-25/h6-15,18,28,33H,5,16-17H2,1-4H3/b29-27+.

What are the key properties of (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

(4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 529.59 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108689335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).