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

C30H24N2O5 — CID 108667063

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

N-[3-[(3Z)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108667063) has the molecular formula C30H24N2O5 and a molecular weight of 492.53 g/mol. Its IUPAC name is N-[3-[(3Z)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(3Z)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
• PubChem CID: 108667063
• Molecular Formula: C30H24N2O5
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.17
• IUPAC Name: N-[3-[(3Z)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
• SMILES: COc1cccc(C2/C(=C(/O)c3cccc4ccccc34)C(=O)C(=O)N2c2cccc(NC(C)=O)c2)c1
• InChI: InChI=1S/C30H24N2O5/c1-18(33)31-21-11-7-12-22(17-21)32-27(20-10-5-13-23(16-20)37-2)26(29(35)30(32)36)28(34)25-15-6-9-19-8-3-4-14-24(19)25/h3-17,27,34H,1-2H3,(H,31,33)/b28-26-
• InChIKey: RNEXVOUYIYERNZ-SGEDCAFJSA-N
• XLogP: 5.43
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	5.43
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-[3-[(3Z)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[3-[(3Z)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 108667063) is N-[3-[(3Z)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

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

The canonical SMILES for N-[3-[(3Z)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is COc1cccc(C2/C(=C(/O)c3cccc4ccccc34)C(=O)C(=O)N2c2cccc(NC(C)=O)c2)c1.

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

The InChIKey is RNEXVOUYIYERNZ-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H24N2O5/c1-18(33)31-21-11-7-12-22(17-21)32-27(20-10-5-13-23(16-20)37-2)26(29(35)30(32)36)28(34)25-15-6-9-19-8-3-4-14-24(19)25/h3-17,27,34H,1-2H3,(H,31,33)/b28-26-.

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

N-[3-[(3Z)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 492.53 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3Z)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108667063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).