ethyl (2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-ylidene]acetate

C22H21Cl2NO4 — CID 10862982

About ethyl (2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-ylidene]acetate

ethyl (2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-ylidene]acetate (PubChem CID 10862982) has the molecular formula C22H21Cl2NO4 and a molecular weight of 434.32 g/mol. Its IUPAC name is ethyl (2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-ylidene]acetate
• PubChem CID: 10862982
• Molecular Formula: C22H21Cl2NO4
• Molecular Weight: 434.32 g/mol
• Exact Mass: 433.08
• IUPAC Name: ethyl (2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-ylidene]acetate
• SMILES: CCCN1C(=O)/C(=C\C(=O)OCC)OC(c2ccccc2Cl)c2cc(Cl)ccc21
• InChI: InChI=1S/C22H21Cl2NO4/c1-3-11-25-18-10-9-14(23)12-16(18)21(15-7-5-6-8-17(15)24)29-19(22(25)27)13-20(26)28-4-2/h5-10,12-13,21H,3-4,11H2,1-2H3/b19-13+
• InChIKey: OYYCKVUNGXIDOC-CPNJWEJPSA-N
• XLogP: 5.30
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.32
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
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 ethyl (2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-ylidene]acetate?

The IUPAC name of ethyl (2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-ylidene]acetate (CID 10862982) is ethyl (2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-ylidene]acetate.

What is the SMILES notation for ethyl (2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-ylidene]acetate?

The canonical SMILES for ethyl (2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-ylidene]acetate is CCCN1C(=O)/C(=C\C(=O)OCC)OC(c2ccccc2Cl)c2cc(Cl)ccc21.

What is the InChIKey of ethyl (2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-ylidene]acetate?

The InChIKey is OYYCKVUNGXIDOC-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H21Cl2NO4/c1-3-11-25-18-10-9-14(23)12-16(18)21(15-7-5-6-8-17(15)24)29-19(22(25)27)13-20(26)28-4-2/h5-10,12-13,21H,3-4,11H2,1-2H3/b19-13+.

What are the key properties of ethyl (2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-ylidene]acetate?

ethyl (2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-ylidene]acetate has a molecular weight of 434.32 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-ylidene]acetate is sourced from PubChem (CID 10862982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).