ethyl 6-oxo-2-(phenylmethoxymethyl)-5H-1,4-oxazepine-4-carboxylate

C16H19NO5 — CID 175215249

IUPACethyl 6-oxo-2-(phenylmethoxymethyl)-5H-1,4-oxazepine-4-carboxylate
SMILESCCOC(=O)N1C=C(COCc2ccccc2)OCC(=O)C1
InChIInChI=1S/C16H19NO5/c1-2-21-16(19)17-8-14(18)11-22-15(9-17)12-20-10-13-6-4-3-5-7-13/h3-7,9H,2,8,10-12H2,1H3
InChIKeyZKIOXOPDXWQMCJ-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.10
Rot. Bonds5

About ethyl 6-oxo-2-(phenylmethoxymethyl)-5H-1,4-oxazepine-4-carboxylate

ethyl 6-oxo-2-(phenylmethoxymethyl)-5H-1,4-oxazepine-4-carboxylate (PubChem CID 175215249) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is ethyl 6-oxo-2-(phenylmethoxymethyl)-5H-1,4-oxazepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-2-(phenylmethoxymethyl)-5H-1,4-oxazepine-4-carboxylate
PubChem CID175215249
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Nameethyl 6-oxo-2-(phenylmethoxymethyl)-5H-1,4-oxazepine-4-carboxylate
SMILESCCOC(=O)N1C=C(COCc2ccccc2)OCC(=O)C1
InChIInChI=1S/C16H19NO5/c1-2-21-16(19)17-8-14(18)11-22-15(9-17)12-20-10-13-6-4-3-5-7-13/h3-7,9H,2,8,10-12H2,1H3
InChIKeyZKIOXOPDXWQMCJ-UHFFFAOYSA-N
XLogP2.10
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-2-(phenylmethoxymethyl)-5H-1,4-oxazepine-4-carboxylate?
The IUPAC name of ethyl 6-oxo-2-(phenylmethoxymethyl)-5H-1,4-oxazepine-4-carboxylate (CID 175215249) is ethyl 6-oxo-2-(phenylmethoxymethyl)-5H-1,4-oxazepine-4-carboxylate.
What is the SMILES notation for ethyl 6-oxo-2-(phenylmethoxymethyl)-5H-1,4-oxazepine-4-carboxylate?
The canonical SMILES for ethyl 6-oxo-2-(phenylmethoxymethyl)-5H-1,4-oxazepine-4-carboxylate is CCOC(=O)N1C=C(COCc2ccccc2)OCC(=O)C1.
What is the InChIKey of ethyl 6-oxo-2-(phenylmethoxymethyl)-5H-1,4-oxazepine-4-carboxylate?
The InChIKey is ZKIOXOPDXWQMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-2-21-16(19)17-8-14(18)11-22-15(9-17)12-20-10-13-6-4-3-5-7-13/h3-7,9H,2,8,10-12H2,1H3.
What are the key properties of ethyl 6-oxo-2-(phenylmethoxymethyl)-5H-1,4-oxazepine-4-carboxylate?
ethyl 6-oxo-2-(phenylmethoxymethyl)-5H-1,4-oxazepine-4-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-2-(phenylmethoxymethyl)-5H-1,4-oxazepine-4-carboxylate is sourced from PubChem (CID 175215249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).