N-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

C33H30N2O4 — CID 108718456

About N-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

N-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108718456) has the molecular formula C33H30N2O4 and a molecular weight of 518.61 g/mol. Its IUPAC name is N-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
• PubChem CID: 108718456
• Molecular Formula: C33H30N2O4
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.22
• IUPAC Name: N-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc4ccccc34)C2c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C33H30N2O4/c1-20(36)34-24-16-18-25(19-17-24)35-29(22-12-14-23(15-13-22)33(2,3)4)28(31(38)32(35)39)30(37)27-11-7-9-21-8-5-6-10-26(21)27/h5-19,29,37H,1-4H3,(H,34,36)/b30-28-
• InChIKey: URMFYNYOVWFUAX-HYOGKJQXSA-N
• XLogP: 6.72
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 108718456) is N-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc4ccccc34)C2c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of N-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

The InChIKey is URMFYNYOVWFUAX-HYOGKJQXSA-N. The full InChI is InChI=1S/C33H30N2O4/c1-20(36)34-24-16-18-25(19-17-24)35-29(22-12-14-23(15-13-22)33(2,3)4)28(31(38)32(35)39)30(37)27-11-7-9-21-8-5-6-10-26(21)27/h5-19,29,37H,1-4H3,(H,34,36)/b30-28-.

What are the key properties of N-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

N-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 518.61 g/mol, XLogP of 6.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3Z)-2-(4-tert-butylphenyl)-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108718456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).