(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

C28H29NO6S — CID 108690223

About (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108690223) has the molecular formula C28H29NO6S and a molecular weight of 507.61 g/mol. Its IUPAC name is (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108690223
• Molecular Formula: C28H29NO6S
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.17
• IUPAC Name: (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(C2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2Cc2cccs2)c1OC
• InChI: InChI=1S/C28H29NO6S/c1-17(2)16-35-19-12-10-18(11-13-19)25(30)23-24(21-8-5-9-22(33-3)27(21)34-4)29(28(32)26(23)31)15-20-7-6-14-36-20/h5-14,17,24,30H,15-16H2,1-4H3/b25-23+
• InChIKey: FCHTWIJXRDCNQS-WJTDDFOZSA-N
• XLogP: 5.42
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	5.42
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)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione (CID 108690223) is (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2Cc2cccs2)c1OC.

What is the InChIKey of (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is FCHTWIJXRDCNQS-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H29NO6S/c1-17(2)16-35-19-12-10-18(11-13-19)25(30)23-24(21-8-5-9-22(33-3)27(21)34-4)29(28(32)26(23)31)15-20-7-6-14-36-20/h5-14,17,24,30H,15-16H2,1-4H3/b25-23+.

What are the key properties of (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione?

(4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 507.61 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(2,3-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108690223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).