ethyl (2Z)-2-[(5R)-7-chloro-5-(2-chlorophenyl)-2-oxo-1-propan-2-yl-5H-4,1-benzoxazepin-3-ylidene]acetate

C22H21Cl2NO4 — CID 101151776

About ethyl (2Z)-2-[(5R)-7-chloro-5-(2-chlorophenyl)-2-oxo-1-propan-2-yl-5H-4,1-benzoxazepin-3-ylidene]acetate

ethyl (2Z)-2-[(5R)-7-chloro-5-(2-chlorophenyl)-2-oxo-1-propan-2-yl-5H-4,1-benzoxazepin-3-ylidene]acetate (PubChem CID 101151776) has the molecular formula C22H21Cl2NO4 and a molecular weight of 434.32 g/mol. Its IUPAC name is ethyl (2Z)-2-[(5R)-7-chloro-5-(2-chlorophenyl)-2-oxo-1-propan-2-yl-5H-4,1-benzoxazepin-3-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(5R)-7-chloro-5-(2-chlorophenyl)-2-oxo-1-propan-2-yl-5H-4,1-benzoxazepin-3-ylidene]acetate
• PubChem CID: 101151776
• Molecular Formula: C22H21Cl2NO4
• Molecular Weight: 434.32 g/mol
• Exact Mass: 433.08
• IUPAC Name: ethyl (2Z)-2-[(5R)-7-chloro-5-(2-chlorophenyl)-2-oxo-1-propan-2-yl-5H-4,1-benzoxazepin-3-ylidene]acetate
• SMILES: CCOC(=O)/C=C1\O[C@@H](c2ccccc2Cl)c2cc(Cl)ccc2N(C(C)C)C1=O
• InChI: InChI=1S/C22H21Cl2NO4/c1-4-28-20(26)12-19-22(27)25(13(2)3)18-10-9-14(23)11-16(18)21(29-19)15-7-5-6-8-17(15)24/h5-13,21H,4H2,1-3H3/b19-12-/t21-/m0/s1
• InChIKey: LDXFUVFRCWXTAC-JCAJYURWSA-N
• XLogP: 5.30
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• 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 (2Z)-2-[(5R)-7-chloro-5-(2-chlorophenyl)-2-oxo-1-propan-2-yl-5H-4,1-benzoxazepin-3-ylidene]acetate?

The IUPAC name of ethyl (2Z)-2-[(5R)-7-chloro-5-(2-chlorophenyl)-2-oxo-1-propan-2-yl-5H-4,1-benzoxazepin-3-ylidene]acetate (CID 101151776) is ethyl (2Z)-2-[(5R)-7-chloro-5-(2-chlorophenyl)-2-oxo-1-propan-2-yl-5H-4,1-benzoxazepin-3-ylidene]acetate.

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

The canonical SMILES for ethyl (2Z)-2-[(5R)-7-chloro-5-(2-chlorophenyl)-2-oxo-1-propan-2-yl-5H-4,1-benzoxazepin-3-ylidene]acetate is CCOC(=O)/C=C1\O[C@@H](c2ccccc2Cl)c2cc(Cl)ccc2N(C(C)C)C1=O.

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

The InChIKey is LDXFUVFRCWXTAC-JCAJYURWSA-N. The full InChI is InChI=1S/C22H21Cl2NO4/c1-4-28-20(26)12-19-22(27)25(13(2)3)18-10-9-14(23)11-16(18)21(29-19)15-7-5-6-8-17(15)24/h5-13,21H,4H2,1-3H3/b19-12-/t21-/m0/s1.

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

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

Where does this data come from?

All data for ethyl (2Z)-2-[(5R)-7-chloro-5-(2-chlorophenyl)-2-oxo-1-propan-2-yl-5H-4,1-benzoxazepin-3-ylidene]acetate is sourced from PubChem (CID 101151776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).