ethyl 2-(2-fluorophenyl)-3,5-dihydro-1,4,2-dioxazepine-5-carboxylate

C13H14FNO4 — CID 156777121

IUPACethyl 2-(2-fluorophenyl)-3,5-dihydro-1,4,2-dioxazepine-5-carboxylate
SMILESCCOC(=O)C1C=CON(c2ccccc2F)CO1
InChIInChI=1S/C13H14FNO4/c1-2-17-13(16)12-7-8-19-15(9-18-12)11-6-4-3-5-10(11)14/h3-8,12H,2,9H2,1H3
InChIKeyAFRZPONXUNYYQO-UHFFFAOYSA-N
MW267.26 g/mol
LogP2.00
Rot. Bonds3

About ethyl 2-(2-fluorophenyl)-3,5-dihydro-1,4,2-dioxazepine-5-carboxylate

ethyl 2-(2-fluorophenyl)-3,5-dihydro-1,4,2-dioxazepine-5-carboxylate (PubChem CID 156777121) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is ethyl 2-(2-fluorophenyl)-3,5-dihydro-1,4,2-dioxazepine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-fluorophenyl)-3,5-dihydro-1,4,2-dioxazepine-5-carboxylate
PubChem CID156777121
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Nameethyl 2-(2-fluorophenyl)-3,5-dihydro-1,4,2-dioxazepine-5-carboxylate
SMILESCCOC(=O)C1C=CON(c2ccccc2F)CO1
InChIInChI=1S/C13H14FNO4/c1-2-17-13(16)12-7-8-19-15(9-18-12)11-6-4-3-5-10(11)14/h3-8,12H,2,9H2,1H3
InChIKeyAFRZPONXUNYYQO-UHFFFAOYSA-N
XLogP2.00
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-fluorophenyl)-3,5-dihydro-1,4,2-dioxazepine-5-carboxylate?
The IUPAC name of ethyl 2-(2-fluorophenyl)-3,5-dihydro-1,4,2-dioxazepine-5-carboxylate (CID 156777121) is ethyl 2-(2-fluorophenyl)-3,5-dihydro-1,4,2-dioxazepine-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-fluorophenyl)-3,5-dihydro-1,4,2-dioxazepine-5-carboxylate?
The canonical SMILES for ethyl 2-(2-fluorophenyl)-3,5-dihydro-1,4,2-dioxazepine-5-carboxylate is CCOC(=O)C1C=CON(c2ccccc2F)CO1.
What is the InChIKey of ethyl 2-(2-fluorophenyl)-3,5-dihydro-1,4,2-dioxazepine-5-carboxylate?
The InChIKey is AFRZPONXUNYYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-2-17-13(16)12-7-8-19-15(9-18-12)11-6-4-3-5-10(11)14/h3-8,12H,2,9H2,1H3.
What are the key properties of ethyl 2-(2-fluorophenyl)-3,5-dihydro-1,4,2-dioxazepine-5-carboxylate?
ethyl 2-(2-fluorophenyl)-3,5-dihydro-1,4,2-dioxazepine-5-carboxylate has a molecular weight of 267.26 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-fluorophenyl)-3,5-dihydro-1,4,2-dioxazepine-5-carboxylate is sourced from PubChem (CID 156777121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).