dimethyl 3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C17H18F3NO6 — CID 168633095

IUPACdimethyl 3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C)ccc2OCC(F)(F)F)COC1
InChIInChI=1S/C17H18F3NO6/c1-10-4-5-13(27-8-17(18,19)20)12(6-10)21-9-26-7-11(15(22)24-2)14(21)16(23)25-3/h4-6H,7-9H2,1-3H3
InChIKeyQORQCXSCSYSIFP-UHFFFAOYSA-N
MW389.33 g/mol
LogP2.33
Rot. Bonds5

About dimethyl 3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633095) has the molecular formula C17H18F3NO6 and a molecular weight of 389.33 g/mol. Its IUPAC name is dimethyl 3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168633095
Molecular FormulaC17H18F3NO6
Molecular Weight389.33 g/mol
Exact Mass389.11
IUPAC Namedimethyl 3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C)ccc2OCC(F)(F)F)COC1
InChIInChI=1S/C17H18F3NO6/c1-10-4-5-13(27-8-17(18,19)20)12(6-10)21-9-26-7-11(15(22)24-2)14(21)16(23)25-3/h4-6H,7-9H2,1-3H3
InChIKeyQORQCXSCSYSIFP-UHFFFAOYSA-N
XLogP2.33
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633095) is dimethyl 3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(C)ccc2OCC(F)(F)F)COC1.
What is the InChIKey of dimethyl 3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is QORQCXSCSYSIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO6/c1-10-4-5-13(27-8-17(18,19)20)12(6-10)21-9-26-7-11(15(22)24-2)14(21)16(23)25-3/h4-6H,7-9H2,1-3H3.
What are the key properties of dimethyl 3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 389.33 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).