dimethyl 3-(3-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C14H13ClFNO5 — CID 168631652

IUPACdimethyl 3-(3-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(F)cc(Cl)c2)COC1
InChIInChI=1S/C14H13ClFNO5/c1-20-13(18)11-6-22-7-17(12(11)14(19)21-2)10-4-8(15)3-9(16)5-10/h3-5H,6-7H2,1-2H3
InChIKeyFVPQJQPVHXXIHJ-UHFFFAOYSA-N
MW329.71 g/mol
LogP1.87
Rot. Bonds3

About dimethyl 3-(3-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(3-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168631652) has the molecular formula C14H13ClFNO5 and a molecular weight of 329.71 g/mol. Its IUPAC name is dimethyl 3-(3-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(3-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168631652
Molecular FormulaC14H13ClFNO5
Molecular Weight329.71 g/mol
Exact Mass329.05
IUPAC Namedimethyl 3-(3-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(F)cc(Cl)c2)COC1
InChIInChI=1S/C14H13ClFNO5/c1-20-13(18)11-6-22-7-17(12(11)14(19)21-2)10-4-8(15)3-9(16)5-10/h3-5H,6-7H2,1-2H3
InChIKeyFVPQJQPVHXXIHJ-UHFFFAOYSA-N
XLogP1.87
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.71
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 3-(3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636026
dimethyl 3-(2-chloro-3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631847
dimethyl 3-(5-chloro-2,3-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636011
dimethyl 3-(3,4-difluoro-5-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633187
dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631595
dimethyl 3-(2-bromo-4-chloro-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631760
dimethyl 3-(2-bromo-3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631811
dimethyl 3-[4-(dimethoxymethyl)-3-fluorophenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636106
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
dimethyl 3-(4-fluoro-2-methoxy-6-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635377
dimethyl 3-(5-chloro-2-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635905
dimethyl 3-(4-fluoro-2-formylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634660

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(3-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(3-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168631652) is dimethyl 3-(3-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(3-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(3-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(F)cc(Cl)c2)COC1.
What is the InChIKey of dimethyl 3-(3-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is FVPQJQPVHXXIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO5/c1-20-13(18)11-6-22-7-17(12(11)14(19)21-2)10-4-8(15)3-9(16)5-10/h3-5H,6-7H2,1-2H3.
What are the key properties of dimethyl 3-(3-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(3-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 329.71 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(3-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168631652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).