4-[[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid

C28H24N2O6 — CID 108598541

About 4-[[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid

4-[[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 108598541) has the molecular formula C28H24N2O6 and a molecular weight of 484.51 g/mol. Its IUPAC name is 4-[[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid
• PubChem CID: 108598541
• Molecular Formula: C28H24N2O6
• Molecular Weight: 484.51 g/mol
• Exact Mass: 484.16
• IUPAC Name: 4-[[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid
• SMILES: CN1CCOc2ccc(/C(O)=C3/C(=O)C(=O)N(Cc4ccc(C(=O)O)cc4)C3c3ccccc3)cc21
• InChI: InChI=1S/C28H24N2O6/c1-29-13-14-36-22-12-11-20(15-21(22)29)25(31)23-24(18-5-3-2-4-6-18)30(27(33)26(23)32)16-17-7-9-19(10-8-17)28(34)35/h2-12,15,24,31H,13-14,16H2,1H3,(H,34,35)/b25-23-
• InChIKey: WXENYFDKYFKAJO-BZZOAKBMSA-N
• XLogP: 3.84
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.51
LogP ≤ 5	3.84
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 4-[[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid?

The IUPAC name of 4-[[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid (CID 108598541) is 4-[[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid is CN1CCOc2ccc(/C(O)=C3/C(=O)C(=O)N(Cc4ccc(C(=O)O)cc4)C3c3ccccc3)cc21.

What is the InChIKey of 4-[[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid?

The InChIKey is WXENYFDKYFKAJO-BZZOAKBMSA-N. The full InChI is InChI=1S/C28H24N2O6/c1-29-13-14-36-22-12-11-20(15-21(22)29)25(31)23-24(18-5-3-2-4-6-18)30(27(33)26(23)32)16-17-7-9-19(10-8-17)28(34)35/h2-12,15,24,31H,13-14,16H2,1H3,(H,34,35)/b25-23-.

What are the key properties of 4-[[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid?

4-[[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 484.51 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 108598541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).