methyl 2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate

C31H25NO5 — CID 108685053

About methyl 2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate

methyl 2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (PubChem CID 108685053) has the molecular formula C31H25NO5 and a molecular weight of 491.54 g/mol. Its IUPAC name is methyl 2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
• PubChem CID: 108685053
• Molecular Formula: C31H25NO5
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.17
• IUPAC Name: methyl 2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
• SMILES: COC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc4ccccc4c3)C2c2ccccc2C)cc1
• InChI: InChI=1S/C31H25NO5/c1-19-7-3-6-10-25(19)28-27(29(34)23-14-13-21-8-4-5-9-22(21)18-23)30(35)31(36)32(28)24-15-11-20(12-16-24)17-26(33)37-2/h3-16,18,28,34H,17H2,1-2H3/b29-27+
• InChIKey: RIIAJKZUFPDIAQ-ORIPQNMZSA-N
• XLogP: 5.49
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	5.49
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 methyl 2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (CID 108685053) is methyl 2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?

The canonical SMILES for methyl 2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is COC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc4ccccc4c3)C2c2ccccc2C)cc1.

What is the InChIKey of methyl 2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?

The InChIKey is RIIAJKZUFPDIAQ-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H25NO5/c1-19-7-3-6-10-25(19)28-27(29(34)23-14-13-21-8-4-5-9-22(21)18-23)30(35)31(36)32(28)24-15-11-20(12-16-24)17-26(33)37-2/h3-16,18,28,34H,17H2,1-2H3/b29-27+.

What are the key properties of methyl 2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?

methyl 2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate has a molecular weight of 491.54 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108685053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).