N-[4-[(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetamide

C30H30N2O5 — CID 108599030

About N-[4-[(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetamide

N-[4-[(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108599030) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is N-[4-[(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetamide
• PubChem CID: 108599030
• Molecular Formula: C30H30N2O5
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.22
• IUPAC Name: N-[4-[(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetamide
• SMILES: COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(NC(C)=O)cc3)C2c2ccccc2)cc1C(C)C
• InChI: InChI=1S/C30H30N2O5/c1-17(2)23-16-24(18(3)15-25(23)37-5)28(34)26-27(20-9-7-6-8-10-20)32(30(36)29(26)35)22-13-11-21(12-14-22)31-19(4)33/h6-17,27,34H,1-5H3,(H,31,33)/b28-26+
• InChIKey: CUAYHQMPWBTNCF-BYCLXTJYSA-N
• XLogP: 5.71
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
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 N-[4-[(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[4-[(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetamide (CID 108599030) is N-[4-[(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetamide is COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(NC(C)=O)cc3)C2c2ccccc2)cc1C(C)C.

What is the InChIKey of N-[4-[(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetamide?

The InChIKey is CUAYHQMPWBTNCF-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-17(2)23-16-24(18(3)15-25(23)37-5)28(34)26-27(20-9-7-6-8-10-20)32(30(36)29(26)35)22-13-11-21(12-14-22)31-19(4)33/h6-17,27,34H,1-5H3,(H,31,33)/b28-26+.

What are the key properties of N-[4-[(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetamide?

N-[4-[(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 498.58 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108599030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).