(4E)-1-(3,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C31H33NO5 — CID 108671470

About (4E)-1-(3,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(3,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108671470) has the molecular formula C31H33NO5 and a molecular weight of 499.61 g/mol. Its IUPAC name is (4E)-1-(3,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108671470
• Molecular Formula: C31H33NO5
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.24
• IUPAC Name: (4E)-1-(3,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(C)c(C)c2)C1c1cccc(OC(C)C)c1
• InChI: InChI=1S/C31H33NO5/c1-17(2)37-24-10-8-9-22(16-24)27-26(28(33)25-14-18(3)13-21(6)30(25)36-7)29(34)31(35)32(27)23-12-11-19(4)20(5)15-23/h8-17,27,33H,1-7H3/b28-26+
• InChIKey: ANVQRDBMAOITCU-BYCLXTJYSA-N
• XLogP: 6.34
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	6.34
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-(3,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108671470) is (4E)-1-(3,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(3,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is COc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(C)c(C)c2)C1c1cccc(OC(C)C)c1.

What is the InChIKey of (4E)-1-(3,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is ANVQRDBMAOITCU-BYCLXTJYSA-N. The full InChI is InChI=1S/C31H33NO5/c1-17(2)37-24-10-8-9-22(16-24)27-26(28(33)25-14-18(3)13-21(6)30(25)36-7)29(34)31(35)32(27)23-12-11-19(4)20(5)15-23/h8-17,27,33H,1-7H3/b28-26+.

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

(4E)-1-(3,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 499.61 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108671470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).