dimethyl 3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C17H19F2NO7 — CID 168635101

IUPACdimethyl 3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OC)c(OCC(F)F)c2)COC1
InChIInChI=1S/C17H19F2NO7/c1-23-12-5-4-10(6-13(12)27-8-14(18)19)20-9-26-7-11(16(21)24-2)15(20)17(22)25-3/h4-6,14H,7-9H2,1-3H3
InChIKeyNCNJXDHMMXYBHN-UHFFFAOYSA-N
MW387.34 g/mol
LogP1.73
Rot. Bonds7

About dimethyl 3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635101) has the molecular formula C17H19F2NO7 and a molecular weight of 387.34 g/mol. Its IUPAC name is dimethyl 3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635101
Molecular FormulaC17H19F2NO7
Molecular Weight387.34 g/mol
Exact Mass387.11
IUPAC Namedimethyl 3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OC)c(OCC(F)F)c2)COC1
InChIInChI=1S/C17H19F2NO7/c1-23-12-5-4-10(6-13(12)27-8-14(18)19)20-9-26-7-11(16(21)24-2)15(20)17(22)25-3/h4-6,14H,7-9H2,1-3H3
InChIKeyNCNJXDHMMXYBHN-UHFFFAOYSA-N
XLogP1.73
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635101) is dimethyl 3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(OC)c(OCC(F)F)c2)COC1.
What is the InChIKey of dimethyl 3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is NCNJXDHMMXYBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO7/c1-23-12-5-4-10(6-13(12)27-8-14(18)19)20-9-26-7-11(16(21)24-2)15(20)17(22)25-3/h4-6,14H,7-9H2,1-3H3.
What are the key properties of dimethyl 3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 387.34 g/mol, XLogP of 1.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).