(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

C30H31NO5 — CID 108577730

About (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108577730) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108577730
• Molecular Formula: C30H31NO5
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.22
• IUPAC Name: (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3C)C2c2cccc(OC)c2)cc1C
• InChI: InChI=1S/C30H31NO5/c1-6-15-36-25-14-13-22(16-19(25)3)28(32)26-27(21-10-8-11-23(17-21)35-5)31(30(34)29(26)33)24-12-7-9-18(2)20(24)4/h7-14,16-17,27,32H,6,15H2,1-5H3/b28-26+
• InChIKey: SQLLLYYDPYYKNR-BYCLXTJYSA-N
• XLogP: 6.04
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	6.04
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 (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108577730) is (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3C)C2c2cccc(OC)c2)cc1C.

What is the InChIKey of (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is SQLLLYYDPYYKNR-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H31NO5/c1-6-15-36-25-14-13-22(16-19(25)3)28(32)26-27(21-10-8-11-23(17-21)35-5)31(30(34)29(26)33)24-12-7-9-18(2)20(24)4/h7-14,16-17,27,32H,6,15H2,1-5H3/b28-26+.

What are the key properties of (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 485.58 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108577730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).