(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione

C30H31NO5 — CID 108705250

About (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione

(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione (PubChem CID 108705250) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108705250
• Molecular Formula: C30H31NO5
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.22
• IUPAC Name: (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione
• SMILES: COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(C)c(C)c2)C1c1cccc(OCc2ccc(C)cc2)c1
• InChI: InChI=1S/C30H31NO5/c1-19-8-11-22(12-9-19)18-36-25-7-5-6-23(17-25)27-26(29(33)30(34)31(27)14-15-35-4)28(32)24-13-10-20(2)21(3)16-24/h5-13,16-17,27,32H,14-15,18H2,1-4H3/b28-26-
• InChIKey: HOYXIVRSIRYTPA-SGEDCAFJSA-N
• XLogP: 5.26
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione (CID 108705250) is (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(C)c(C)c2)C1c1cccc(OCc2ccc(C)cc2)c1.

What is the InChIKey of (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione?

The InChIKey is HOYXIVRSIRYTPA-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H31NO5/c1-19-8-11-22(12-9-19)18-36-25-7-5-6-23(17-25)27-26(29(33)30(34)31(27)14-15-35-4)28(32)24-13-10-20(2)21(3)16-24/h5-13,16-17,27,32H,14-15,18H2,1-4H3/b28-26-.

What are the key properties of (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione?

(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione has a molecular weight of 485.58 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108705250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).