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

C22H21Cl2NO4 — CID 10862982

IUPACethyl (2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-ylidene]acetate
SMILESCCCN1C(=O)/C(=C\C(=O)OCC)OC(c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=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+
InChIKeyOYYCKVUNGXIDOC-CPNJWEJPSA-N
MW434.32 g/mol
LogP5.30
Rot. Bonds5

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 Nameethyl (2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-ylidene]acetate
PubChem CID10862982
Molecular FormulaC22H21Cl2NO4
Molecular Weight434.32 g/mol
Exact Mass433.08
IUPAC Nameethyl (2E)-2-[7-chloro-5-(2-chlorophenyl)-2-oxo-1-propyl-5H-4,1-benzoxazepin-3-ylidene]acetate
SMILESCCCN1C(=O)/C(=C\C(=O)OCC)OC(c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=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+
InChIKeyOYYCKVUNGXIDOC-CPNJWEJPSA-N
XLogP5.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.32
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).