N-[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

C29H28N2O6 — CID 108666784

About N-[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

N-[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108666784) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is N-[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
• PubChem CID: 108666784
• Molecular Formula: C29H28N2O6
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.19
• IUPAC Name: N-[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
• SMILES: COc1cccc(C2/C(=C(\O)c3cc(C)cc(C)c3OC)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)c1
• InChI: InChI=1S/C29H28N2O6/c1-16-13-17(2)28(37-5)23(14-16)26(33)24-25(19-7-6-8-22(15-19)36-4)31(29(35)27(24)34)21-11-9-20(10-12-21)30-18(3)32/h6-15,25,33H,1-5H3,(H,30,32)/b26-24+
• InChIKey: PSERRUMHXIEXOJ-SHHOIMCASA-N
• XLogP: 4.91
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 N-[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 108666784) is N-[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is COc1cccc(C2/C(=C(\O)c3cc(C)cc(C)c3OC)C(=O)C(=O)N2c2ccc(NC(C)=O)cc2)c1.

What is the InChIKey of N-[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

The InChIKey is PSERRUMHXIEXOJ-SHHOIMCASA-N. The full InChI is InChI=1S/C29H28N2O6/c1-16-13-17(2)28(37-5)23(14-16)26(33)24-25(19-7-6-8-22(15-19)36-4)31(29(35)27(24)34)21-11-9-20(10-12-21)30-18(3)32/h6-15,25,33H,1-5H3,(H,30,32)/b26-24+.

What are the key properties of N-[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

N-[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 500.55 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108666784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).