ethyl 2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate

C26H26Br2F2N2O7S — CID 162023482

IUPACethyl 2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate
SMILESCCOC(=O)C(C)N1C(=O)COc2cc(F)c(Br)cc21.CCOC(=O)C(C)N1C(=S)COc2cc(F)c(Br)cc21
InChIInChI=1S/C13H13BrFNO4.C13H13BrFNO3S/c1-3-19-13(18)7(2)16-10-4-8(14)9(15)5-11(10)20-6-12(16)17;1-3-18-13(17)7(2)16-10-4-8(14)9(15)5-11(10)19-6-12(16)20/h2*4-5,7H,3,6H2,1-2H3
InChIKeyYVBBLKPZPBAZDT-UHFFFAOYSA-N
MW708.37 g/mol
LogP5.33
Rot. Bonds6

About ethyl 2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate

ethyl 2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate (PubChem CID 162023482) has the molecular formula C26H26Br2F2N2O7S and a molecular weight of 708.37 g/mol. Its IUPAC name is ethyl 2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate
PubChem CID162023482
Molecular FormulaC26H26Br2F2N2O7S
Molecular Weight708.37 g/mol
Exact Mass705.98
IUPAC Nameethyl 2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate
SMILESCCOC(=O)C(C)N1C(=O)COc2cc(F)c(Br)cc21.CCOC(=O)C(C)N1C(=S)COc2cc(F)c(Br)cc21
InChIInChI=1S/C13H13BrFNO4.C13H13BrFNO3S/c1-3-19-13(18)7(2)16-10-4-8(14)9(15)5-11(10)20-6-12(16)17;1-3-18-13(17)7(2)16-10-4-8(14)9(15)5-11(10)19-6-12(16)20/h2*4-5,7H,3,6H2,1-2H3
InChIKeyYVBBLKPZPBAZDT-UHFFFAOYSA-N
XLogP5.33
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.37
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of ethyl 2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate (CID 162023482) is ethyl 2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for ethyl 2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for ethyl 2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate is CCOC(=O)C(C)N1C(=O)COc2cc(F)c(Br)cc21.CCOC(=O)C(C)N1C(=S)COc2cc(F)c(Br)cc21.
What is the InChIKey of ethyl 2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is YVBBLKPZPBAZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO4.C13H13BrFNO3S/c1-3-19-13(18)7(2)16-10-4-8(14)9(15)5-11(10)20-6-12(16)17;1-3-18-13(17)7(2)16-10-4-8(14)9(15)5-11(10)19-6-12(16)20/h2*4-5,7H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate?
ethyl 2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 708.37 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 162023482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).