(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

C27H21Cl2NO7 — CID 108667303

About (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108667303) has the molecular formula C27H21Cl2NO7 and a molecular weight of 542.37 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108667303
• Molecular Formula: C27H21Cl2NO7
• Molecular Weight: 542.37 g/mol
• Exact Mass: 541.07
• IUPAC Name: (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccccc1C1/C(=C(\O)c2cc(Cl)cc(Cl)c2OC)C(=O)C(=O)N1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H21Cl2NO7/c1-34-19-6-4-3-5-16(19)23-22(24(31)17-11-14(28)12-18(29)26(17)35-2)25(32)27(33)30(23)15-7-8-20-21(13-15)37-10-9-36-20/h3-8,11-13,23,31H,9-10H2,1-2H3/b24-22+
• InChIKey: SKUGULSQFCPVBA-ZNTNEXAZSA-N
• XLogP: 5.41
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.37
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)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 108667303) is (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccccc1C1/C(=C(\O)c2cc(Cl)cc(Cl)c2OC)C(=O)C(=O)N1c1ccc2c(c1)OCCO2.

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

The InChIKey is SKUGULSQFCPVBA-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H21Cl2NO7/c1-34-19-6-4-3-5-16(19)23-22(24(31)17-11-14(28)12-18(29)26(17)35-2)25(32)27(33)30(23)15-7-8-20-21(13-15)37-10-9-36-20/h3-8,11-13,23,31H,9-10H2,1-2H3/b24-22+.

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

(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 542.37 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)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108667303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).