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

C18H17F6NO7 — CID 168633456

IUPACdimethyl 3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)COC1
InChIInChI=1S/C18H17F6NO7/c1-28-15(26)13-6-30-9-25(14(13)16(27)29-2)10-3-11(31-7-17(19,20)21)5-12(4-10)32-8-18(22,23)24/h3-5H,6-9H2,1-2H3
InChIKeyMTOUIKATQWCNDH-UHFFFAOYSA-N
MW473.32 g/mol
LogP2.96
Rot. Bonds7

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

dimethyl 3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633456) has the molecular formula C18H17F6NO7 and a molecular weight of 473.32 g/mol. Its IUPAC name is dimethyl 3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168633456
Molecular FormulaC18H17F6NO7
Molecular Weight473.32 g/mol
Exact Mass473.09
IUPAC Namedimethyl 3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)COC1
InChIInChI=1S/C18H17F6NO7/c1-28-15(26)13-6-30-9-25(14(13)16(27)29-2)10-3-11(31-7-17(19,20)21)5-12(4-10)32-8-18(22,23)24/h3-5H,6-9H2,1-2H3
InChIKeyMTOUIKATQWCNDH-UHFFFAOYSA-N
XLogP2.96
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.32
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze dimethyl 3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 3-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631943
dimethyl 3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633095
dimethyl 3-(3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636026
dimethyl 3-[3-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635027
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-[4-(trifluoromethylsulfonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636175
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
dimethyl 3-(3,4-difluoro-5-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633187
dimethyl 3-(3-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631652
dimethyl 3-[4-(2-amino-2-oxoethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632873
dimethyl 3-[4-(cyclopropylmethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634598
dimethyl 3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635574

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633456) is dimethyl 3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)COC1.
What is the InChIKey of dimethyl 3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is MTOUIKATQWCNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6NO7/c1-28-15(26)13-6-30-9-25(14(13)16(27)29-2)10-3-11(31-7-17(19,20)21)5-12(4-10)32-8-18(22,23)24/h3-5H,6-9H2,1-2H3.
What are the key properties of dimethyl 3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 473.32 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).