(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione

C31H33NO5 — CID 108584909

About (4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108584909) has the molecular formula C31H33NO5 and a molecular weight of 499.61 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108584909
• Molecular Formula: C31H33NO5
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.24
• IUPAC Name: (4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(C(C)C)c(OC)cc3C)C2c2cccc(C)c2)cc1
• InChI: InChI=1S/C31H33NO5/c1-18(2)24-16-25(20(4)15-26(24)37-6)29(33)27-28(22-9-7-8-19(3)14-22)32(31(35)30(27)34)17-21-10-12-23(36-5)13-11-21/h7-16,18,28,33H,17H2,1-6H3/b29-27+
• InChIKey: GOIKKVDFJXGRAC-ORIPQNMZSA-N
• XLogP: 6.07
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	6.07
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)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108584909) is (4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione is COc1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(C(C)C)c(OC)cc3C)C2c2cccc(C)c2)cc1.

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

The InChIKey is GOIKKVDFJXGRAC-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H33NO5/c1-18(2)24-16-25(20(4)15-26(24)37-6)29(33)27-28(22-9-7-8-19(3)14-22)32(31(35)30(27)34)17-21-10-12-23(36-5)13-11-21/h7-16,18,28,33H,17H2,1-6H3/b29-27+.

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

(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 499.61 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108584909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).