(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione

C29H28N2O6 — CID 108706936

About (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione (PubChem CID 108706936) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
• PubChem CID: 108706936
• Molecular Formula: C29H28N2O6
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.19
• IUPAC Name: (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
• SMILES: COc1ccc(CCN2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)OCO4)C2c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C29H28N2O6/c1-30(2)21-9-6-19(7-10-21)26-25(27(32)20-8-13-23-24(16-20)37-17-36-23)28(33)29(34)31(26)15-14-18-4-11-22(35-3)12-5-18/h4-13,16,26,32H,14-15,17H2,1-3H3/b27-25-
• InChIKey: NTPKDENOKAVVEE-RFBIWTDZSA-N
• XLogP: 4.15
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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 (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione (CID 108706936) is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione is COc1ccc(CCN2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)OCO4)C2c2ccc(N(C)C)cc2)cc1.

What is the InChIKey of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione?

The InChIKey is NTPKDENOKAVVEE-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H28N2O6/c1-30(2)21-9-6-19(7-10-21)26-25(27(32)20-8-13-23-24(16-20)37-17-36-23)28(33)29(34)31(26)15-14-18-4-11-22(35-3)12-5-18/h4-13,16,26,32H,14-15,17H2,1-3H3/b27-25-.

What are the key properties of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione?

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione has a molecular weight of 500.55 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108706936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).