dimethyl 3-(3,4-difluoro-5-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C14H13F2NO6 — CID 168633187

IUPACdimethyl 3-(3,4-difluoro-5-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(O)c(F)c(F)c2)COC1
InChIInChI=1S/C14H13F2NO6/c1-21-13(19)8-5-23-6-17(12(8)14(20)22-2)7-3-9(15)11(16)10(18)4-7/h3-4,18H,5-6H2,1-2H3
InChIKeyGQZIVJXKWCKXSU-UHFFFAOYSA-N
MW329.26 g/mol
LogP1.06
Rot. Bonds3

About dimethyl 3-(3,4-difluoro-5-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(3,4-difluoro-5-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633187) has the molecular formula C14H13F2NO6 and a molecular weight of 329.26 g/mol. Its IUPAC name is dimethyl 3-(3,4-difluoro-5-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(3,4-difluoro-5-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168633187
Molecular FormulaC14H13F2NO6
Molecular Weight329.26 g/mol
Exact Mass329.07
IUPAC Namedimethyl 3-(3,4-difluoro-5-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(O)c(F)c(F)c2)COC1
InChIInChI=1S/C14H13F2NO6/c1-21-13(19)8-5-23-6-17(12(8)14(20)22-2)7-3-9(15)11(16)10(18)4-7/h3-4,18H,5-6H2,1-2H3
InChIKeyGQZIVJXKWCKXSU-UHFFFAOYSA-N
XLogP1.06
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-(3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636026
dimethyl 3-[4-(dimethoxymethyl)-3-fluorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636106
dimethyl 3-(3-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631652
dimethyl 3-(5-chloro-2,3-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636011
dimethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631972
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2,5,6-trifluorobenzoic acid
CID 168631903
dimethyl 3-(4-bromo-2,6-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168601130
dimethyl 3-(4-hydroxy-3-propan-2-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635545
dimethyl 3-(5-chloro-2-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635905
dimethyl 3-(3,4-difluoro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633526
3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-fluoro-4-hydroxybenzoic acid
CID 168635588

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(3,4-difluoro-5-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(3,4-difluoro-5-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633187) is dimethyl 3-(3,4-difluoro-5-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(3,4-difluoro-5-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(3,4-difluoro-5-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(O)c(F)c(F)c2)COC1.
What is the InChIKey of dimethyl 3-(3,4-difluoro-5-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is GQZIVJXKWCKXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO6/c1-21-13(19)8-5-23-6-17(12(8)14(20)22-2)7-3-9(15)11(16)10(18)4-7/h3-4,18H,5-6H2,1-2H3.
What are the key properties of dimethyl 3-(3,4-difluoro-5-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(3,4-difluoro-5-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 329.26 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(3,4-difluoro-5-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).