(2E)-2-[(3-chlorophenyl)methylidene]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

C26H23ClN2O5 — CID 46296848

About (2E)-2-[(3-chlorophenyl)methylidene]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

(2E)-2-[(3-chlorophenyl)methylidene]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 46296848) has the molecular formula C26H23ClN2O5 and a molecular weight of 478.93 g/mol. Its IUPAC name is (2E)-2-[(3-chlorophenyl)methylidene]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

• Compound Name: (2E)-2-[(3-chlorophenyl)methylidene]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
• PubChem CID: 46296848
• Molecular Formula: C26H23ClN2O5
• Molecular Weight: 478.93 g/mol
• Exact Mass: 478.13
• IUPAC Name: (2E)-2-[(3-chlorophenyl)methylidene]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
• SMILES: CCOc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)/C(=C\c2cccc(Cl)c2)O3)cc1OC
• InChI: InChI=1S/C26H23ClN2O5/c1-3-33-22-9-7-17(13-23(22)32-2)15-28-25(30)18-8-10-21-20(14-18)29-26(31)24(34-21)12-16-5-4-6-19(27)11-16/h4-14H,3,15H2,1-2H3,(H,28,30)(H,29,31)/b24-12+
• InChIKey: BZRVVNQUMUGPQW-WYMPLXKRSA-N
• XLogP: 5.05
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.93
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-chlorophenyl)methylidene]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?

The IUPAC name of (2E)-2-[(3-chlorophenyl)methylidene]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 46296848) is (2E)-2-[(3-chlorophenyl)methylidene]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

What is the SMILES notation for (2E)-2-[(3-chlorophenyl)methylidene]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?

The canonical SMILES for (2E)-2-[(3-chlorophenyl)methylidene]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is CCOc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)/C(=C\c2cccc(Cl)c2)O3)cc1OC.

What is the InChIKey of (2E)-2-[(3-chlorophenyl)methylidene]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?

The InChIKey is BZRVVNQUMUGPQW-WYMPLXKRSA-N. The full InChI is InChI=1S/C26H23ClN2O5/c1-3-33-22-9-7-17(13-23(22)32-2)15-28-25(30)18-8-10-21-20(14-18)29-26(31)24(34-21)12-16-5-4-6-19(27)11-16/h4-14H,3,15H2,1-2H3,(H,28,30)(H,29,31)/b24-12+.

What are the key properties of (2E)-2-[(3-chlorophenyl)methylidene]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?

(2E)-2-[(3-chlorophenyl)methylidene]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 478.93 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(3-chlorophenyl)methylidene]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 46296848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).