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

C25H21ClN2O4 — CID 46296841

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

(2Z)-2-[(3-chlorophenyl)methylidene]-N-[(2-ethoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 46296841) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is (2Z)-2-[(3-chlorophenyl)methylidene]-N-[(2-ethoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z)-2-[(3-chlorophenyl)methylidene]-N-[(2-ethoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
• PubChem CID: 46296841
• Molecular Formula: C25H21ClN2O4
• Molecular Weight: 448.91 g/mol
• Exact Mass: 448.12
• IUPAC Name: (2Z)-2-[(3-chlorophenyl)methylidene]-N-[(2-ethoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
• SMILES: CCOc1ccccc1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(Cl)c1)O2
• InChI: InChI=1S/C25H21ClN2O4/c1-2-31-21-9-4-3-7-18(21)15-27-24(29)17-10-11-22-20(14-17)28-25(30)23(32-22)13-16-6-5-8-19(26)12-16/h3-14H,2,15H2,1H3,(H,27,29)(H,28,30)/b23-13-
• InChIKey: CBGQLIWGWOEAME-QRVIBDJDSA-N
• XLogP: 5.04
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.91
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2Z)-2-[(3-chlorophenyl)methylidene]-N-[(2-ethoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 46296841) is (2Z)-2-[(3-chlorophenyl)methylidene]-N-[(2-ethoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

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

The canonical SMILES for (2Z)-2-[(3-chlorophenyl)methylidene]-N-[(2-ethoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is CCOc1ccccc1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(Cl)c1)O2.

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

The InChIKey is CBGQLIWGWOEAME-QRVIBDJDSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-2-31-21-9-4-3-7-18(21)15-27-24(29)17-10-11-22-20(14-17)28-25(30)23(32-22)13-16-6-5-8-19(26)12-16/h3-14H,2,15H2,1H3,(H,27,29)(H,28,30)/b23-13-.

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

(2Z)-2-[(3-chlorophenyl)methylidene]-N-[(2-ethoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 448.91 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(3-chlorophenyl)methylidene]-N-[(2-ethoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 46296841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).