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

C25H21ClN2O3 — CID 46296552

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

(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-phenylpropyl)-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 46296552) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is (2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-phenylpropyl)-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-phenylpropyl)-4H-1,4-benzoxazine-6-carboxamide
• PubChem CID: 46296552
• Molecular Formula: C25H21ClN2O3
• Molecular Weight: 432.91 g/mol
• Exact Mass: 432.12
• IUPAC Name: (2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-phenylpropyl)-4H-1,4-benzoxazine-6-carboxamide
• SMILES: CC(CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(Cl)cc1)O2)c1ccccc1
• InChI: InChI=1S/C25H21ClN2O3/c1-16(18-5-3-2-4-6-18)15-27-24(29)19-9-12-22-21(14-19)28-25(30)23(31-22)13-17-7-10-20(26)11-8-17/h2-14,16H,15H2,1H3,(H,27,29)(H,28,30)/b23-13-
• InChIKey: MPSIOJTTYGICQQ-QRVIBDJDSA-N
• XLogP: 5.25
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.91
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-phenylpropyl)-4H-1,4-benzoxazine-6-carboxamide (CID 46296552) is (2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-phenylpropyl)-4H-1,4-benzoxazine-6-carboxamide.

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

The canonical SMILES for (2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-phenylpropyl)-4H-1,4-benzoxazine-6-carboxamide is CC(CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(Cl)cc1)O2)c1ccccc1.

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

The InChIKey is MPSIOJTTYGICQQ-QRVIBDJDSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c1-16(18-5-3-2-4-6-18)15-27-24(29)19-9-12-22-21(14-19)28-25(30)23(31-22)13-17-7-10-20(26)11-8-17/h2-14,16H,15H2,1H3,(H,27,29)(H,28,30)/b23-13-.

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

(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-phenylpropyl)-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 432.91 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-phenylpropyl)-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 46296552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).