butyl 2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetate

C15H19NO4 — CID 104525118

IUPACbutyl 2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetate
SMILESCCCCOC(=O)CN1CCOc2ccccc2C1=O
InChIInChI=1S/C15H19NO4/c1-2-3-9-20-14(17)11-16-8-10-19-13-7-5-4-6-12(13)15(16)18/h4-7H,2-3,8-11H2,1H3
InChIKeyKPPKBMJGJRLSNA-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.86
Rot. Bonds5

About butyl 2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetate

butyl 2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetate (PubChem CID 104525118) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is butyl 2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetate
PubChem CID104525118
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namebutyl 2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetate
SMILESCCCCOC(=O)CN1CCOc2ccccc2C1=O
InChIInChI=1S/C15H19NO4/c1-2-3-9-20-14(17)11-16-8-10-19-13-7-5-4-6-12(13)15(16)18/h4-7H,2-3,8-11H2,1H3
InChIKeyKPPKBMJGJRLSNA-UHFFFAOYSA-N
XLogP1.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetate?
The IUPAC name of butyl 2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetate (CID 104525118) is butyl 2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetate.
What is the SMILES notation for butyl 2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetate?
The canonical SMILES for butyl 2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetate is CCCCOC(=O)CN1CCOc2ccccc2C1=O.
What is the InChIKey of butyl 2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetate?
The InChIKey is KPPKBMJGJRLSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-2-3-9-20-14(17)11-16-8-10-19-13-7-5-4-6-12(13)15(16)18/h4-7H,2-3,8-11H2,1H3.
What are the key properties of butyl 2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetate?
butyl 2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetate has a molecular weight of 277.32 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetate is sourced from PubChem (CID 104525118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).