ethyl 8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-5-carboxylate

C13H13F2NO5 — CID 141476057

IUPACethyl 8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-5-carboxylate
SMILESCCOC(=O)c1ccc(OC(F)F)c2c1NC(=O)C(C)O2
InChIInChI=1S/C13H13F2NO5/c1-3-19-12(18)7-4-5-8(21-13(14)15)10-9(7)16-11(17)6(2)20-10/h4-6,13H,3H2,1-2H3,(H,16,17)
InChIKeyNTRSOEQAPARPQX-UHFFFAOYSA-N
MW301.25 g/mol
LogP2.18
Rot. Bonds4

About ethyl 8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-5-carboxylate

ethyl 8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-5-carboxylate (PubChem CID 141476057) has the molecular formula C13H13F2NO5 and a molecular weight of 301.25 g/mol. Its IUPAC name is ethyl 8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-5-carboxylate
PubChem CID141476057
Molecular FormulaC13H13F2NO5
Molecular Weight301.25 g/mol
Exact Mass301.08
IUPAC Nameethyl 8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-5-carboxylate
SMILESCCOC(=O)c1ccc(OC(F)F)c2c1NC(=O)C(C)O2
InChIInChI=1S/C13H13F2NO5/c1-3-19-12(18)7-4-5-8(21-13(14)15)10-9(7)16-11(17)6(2)20-10/h4-6,13H,3H2,1-2H3,(H,16,17)
InChIKeyNTRSOEQAPARPQX-UHFFFAOYSA-N
XLogP2.18
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-5-carboxylate?
The IUPAC name of ethyl 8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-5-carboxylate (CID 141476057) is ethyl 8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-5-carboxylate.
What is the SMILES notation for ethyl 8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-5-carboxylate?
The canonical SMILES for ethyl 8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-5-carboxylate is CCOC(=O)c1ccc(OC(F)F)c2c1NC(=O)C(C)O2.
What is the InChIKey of ethyl 8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-5-carboxylate?
The InChIKey is NTRSOEQAPARPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO5/c1-3-19-12(18)7-4-5-8(21-13(14)15)10-9(7)16-11(17)6(2)20-10/h4-6,13H,3H2,1-2H3,(H,16,17).
What are the key properties of ethyl 8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-5-carboxylate?
ethyl 8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-5-carboxylate has a molecular weight of 301.25 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-5-carboxylate is sourced from PubChem (CID 141476057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).