(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C29H27NO7 — CID 108665403

About (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108665403) has the molecular formula C29H27NO7 and a molecular weight of 501.54 g/mol. Its IUPAC name is (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108665403
• Molecular Formula: C29H27NO7
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.18
• IUPAC Name: (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2/C(=C(\O)c3cc(C)cc(C)c3OC)C(=O)C(=O)N2c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C29H27NO7/c1-16-13-17(2)28(35-4)21(14-16)26(31)24-25(18-5-8-20(34-3)9-6-18)30(29(33)27(24)32)19-7-10-22-23(15-19)37-12-11-36-22/h5-10,13-15,25,31H,11-12H2,1-4H3/b26-24+
• InChIKey: DGCHRTXCTAMNIX-SHHOIMCASA-N
• XLogP: 4.72
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	4.72
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108665403) is (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3cc(C)cc(C)c3OC)C(=O)C(=O)N2c2ccc3c(c2)OCCO3)cc1.

What is the InChIKey of (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is DGCHRTXCTAMNIX-SHHOIMCASA-N. The full InChI is InChI=1S/C29H27NO7/c1-16-13-17(2)28(35-4)21(14-16)26(31)24-25(18-5-8-20(34-3)9-6-18)30(29(33)27(24)32)19-7-10-22-23(15-19)37-12-11-36-22/h5-10,13-15,25,31H,11-12H2,1-4H3/b26-24+.

What are the key properties of (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 501.54 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108665403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).