(4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-phenylpyrrolidine-2,3-dione

C28H26N2O5 — CID 108596135

About (4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-phenylpyrrolidine-2,3-dione

(4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-phenylpyrrolidine-2,3-dione (PubChem CID 108596135) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is (4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-phenylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-phenylpyrrolidine-2,3-dione
• PubChem CID: 108596135
• Molecular Formula: C28H26N2O5
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.18
• IUPAC Name: (4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-phenylpyrrolidine-2,3-dione
• SMILES: CCOc1cccc(C2/C(=C(/O)c3ccc4c(c3)N(C)CCO4)C(=O)C(=O)N2c2ccccc2)c1
• InChI: InChI=1S/C28H26N2O5/c1-3-34-21-11-7-8-18(16-21)25-24(27(32)28(33)30(25)20-9-5-4-6-10-20)26(31)19-12-13-23-22(17-19)29(2)14-15-35-23/h4-13,16-17,25,31H,3,14-15H2,1-2H3/b26-24-
• InChIKey: HWWYMILUYWCKCA-LCUIJRPUSA-N
• XLogP: 4.54
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
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 (4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-phenylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-phenylpyrrolidine-2,3-dione (CID 108596135) is (4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-phenylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-phenylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-phenylpyrrolidine-2,3-dione is CCOc1cccc(C2/C(=C(/O)c3ccc4c(c3)N(C)CCO4)C(=O)C(=O)N2c2ccccc2)c1.

What is the InChIKey of (4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-phenylpyrrolidine-2,3-dione?

The InChIKey is HWWYMILUYWCKCA-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-3-34-21-11-7-8-18(16-21)25-24(27(32)28(33)30(25)20-9-5-4-6-10-20)26(31)19-12-13-23-22(17-19)29(2)14-15-35-23/h4-13,16-17,25,31H,3,14-15H2,1-2H3/b26-24-.

What are the key properties of (4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-phenylpyrrolidine-2,3-dione?

(4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-phenylpyrrolidine-2,3-dione has a molecular weight of 470.53 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108596135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).