(4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

C28H24ClNO8 — CID 108689701

About (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108689701) has the molecular formula C28H24ClNO8 and a molecular weight of 537.95 g/mol. Its IUPAC name is (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108689701
• Molecular Formula: C28H24ClNO8
• Molecular Weight: 537.95 g/mol
• Exact Mass: 537.12
• IUPAC Name: (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(C2/C(=C(\O)c3cc(OC)c(Cl)cc3OC)C(=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1
• InChI: InChI=1S/C28H24ClNO8/c1-34-17-6-4-5-16(10-17)25-24(26(31)18-11-22(36-3)19(29)12-21(18)35-2)27(32)28(33)30(25)13-15-7-8-20-23(9-15)38-14-37-20/h4-12,25,31H,13-14H2,1-3H3/b26-24+
• InChIKey: CKQUYFHHIGVNCI-SHHOIMCASA-N
• XLogP: 4.72
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.95
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108689701) is (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(\O)c3cc(OC)c(Cl)cc3OC)C(=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1.

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

The InChIKey is CKQUYFHHIGVNCI-SHHOIMCASA-N. The full InChI is InChI=1S/C28H24ClNO8/c1-34-17-6-4-5-16(10-17)25-24(26(31)18-11-22(36-3)19(29)12-21(18)35-2)27(32)28(33)30(25)13-15-7-8-20-23(9-15)38-14-37-20/h4-12,25,31H,13-14H2,1-3H3/b26-24+.

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

(4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 537.95 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108689701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).