(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione

C31H32N2O6 — CID 108668503

About (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione

(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione (PubChem CID 108668503) has the molecular formula C31H32N2O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108668503
• Molecular Formula: C31H32N2O6
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.23
• IUPAC Name: (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc4c(c3)OCO4)C2c2ccc(N(C)C)cc2)cc1C(C)(C)C
• InChI: InChI=1S/C31H32N2O6/c1-31(2,3)22-15-19(9-13-23(22)37-6)28(34)26-27(18-7-10-20(11-8-18)32(4)5)33(30(36)29(26)35)21-12-14-24-25(16-21)39-17-38-24/h7-16,27,34H,17H2,1-6H3/b28-26+
• InChIKey: HBBMUMDFIRKQFQ-BYCLXTJYSA-N
• XLogP: 5.41
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	5.41
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-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione (CID 108668503) is (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc4c(c3)OCO4)C2c2ccc(N(C)C)cc2)cc1C(C)(C)C.

What is the InChIKey of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?

The InChIKey is HBBMUMDFIRKQFQ-BYCLXTJYSA-N. The full InChI is InChI=1S/C31H32N2O6/c1-31(2,3)22-15-19(9-13-23(22)37-6)28(34)26-27(18-7-10-20(11-8-18)32(4)5)33(30(36)29(26)35)21-12-14-24-25(16-21)39-17-38-24/h7-16,27,34H,17H2,1-6H3/b28-26+.

What are the key properties of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?

(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione has a molecular weight of 528.61 g/mol, XLogP of 5.41, 5 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-yl)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108668503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).