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

C26H23ClN2O5 — CID 46296744

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

(2Z)-2-[(2-chlorophenyl)methylidene]-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 46296744) has the molecular formula C26H23ClN2O5 and a molecular weight of 478.93 g/mol. Its IUPAC name is (2Z)-2-[(2-chlorophenyl)methylidene]-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z)-2-[(2-chlorophenyl)methylidene]-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
• PubChem CID: 46296744
• Molecular Formula: C26H23ClN2O5
• Molecular Weight: 478.93 g/mol
• Exact Mass: 478.13
• IUPAC Name: (2Z)-2-[(2-chlorophenyl)methylidene]-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
• SMILES: CCOc1cc(CNC(=O)c2ccc3c(c2)NC(=O)/C(=C/c2ccccc2Cl)O3)ccc1OC
• InChI: InChI=1S/C26H23ClN2O5/c1-3-33-23-12-16(8-10-22(23)32-2)15-28-25(30)18-9-11-21-20(13-18)29-26(31)24(34-21)14-17-6-4-5-7-19(17)27/h4-14H,3,15H2,1-2H3,(H,28,30)(H,29,31)/b24-14-
• InChIKey: GXTLYXAOZHSWHH-OYKKKHCWSA-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 (2Z)-2-[(2-chlorophenyl)methylidene]-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?

The IUPAC name of (2Z)-2-[(2-chlorophenyl)methylidene]-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 46296744) is (2Z)-2-[(2-chlorophenyl)methylidene]-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

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

The canonical SMILES for (2Z)-2-[(2-chlorophenyl)methylidene]-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is CCOc1cc(CNC(=O)c2ccc3c(c2)NC(=O)/C(=C/c2ccccc2Cl)O3)ccc1OC.

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

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

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

(2Z)-2-[(2-chlorophenyl)methylidene]-N-[(3-ethoxy-4-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 (2Z)-2-[(2-chlorophenyl)methylidene]-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 46296744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).