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

C21H19NO8 — CID 168632435

IUPACdimethyl 3-[4-(1,3-benzodioxol-5-yloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Oc3ccc4c(c3)OCO4)cc2)COC1
InChIInChI=1S/C21H19NO8/c1-25-20(23)16-10-27-11-22(19(16)21(24)26-2)13-3-5-14(6-4-13)30-15-7-8-17-18(9-15)29-12-28-17/h3-9H,10-12H2,1-2H3
InChIKeyJKHWPJZTRMOYJG-UHFFFAOYSA-N
MW413.38 g/mol
LogP2.60
Rot. Bonds5

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

dimethyl 3-[4-(1,3-benzodioxol-5-yloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632435) has the molecular formula C21H19NO8 and a molecular weight of 413.38 g/mol. Its IUPAC name is dimethyl 3-[4-(1,3-benzodioxol-5-yloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-(1,3-benzodioxol-5-yloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632435
Molecular FormulaC21H19NO8
Molecular Weight413.38 g/mol
Exact Mass413.11
IUPAC Namedimethyl 3-[4-(1,3-benzodioxol-5-yloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Oc3ccc4c(c3)OCO4)cc2)COC1
InChIInChI=1S/C21H19NO8/c1-25-20(23)16-10-27-11-22(19(16)21(24)26-2)13-3-5-14(6-4-13)30-15-7-8-17-18(9-15)29-12-28-17/h3-9H,10-12H2,1-2H3
InChIKeyJKHWPJZTRMOYJG-UHFFFAOYSA-N
XLogP2.60
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-[4-(2-amino-2-oxoethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632873
dimethyl 3-[3-chloro-4-(dimethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632059
dimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600795
dimethyl 3-(4-ethylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632874
dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631595
dimethyl 3-[4-[(1,3-dimethylpyrazol-4-yl)methoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635114
dimethyl 3-(3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636026
dimethyl 3-[4-(trifluoromethylsulfonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636175
dimethyl 3-(2-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635496
dimethyl 3-(4-hydroxy-3-propan-2-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635545
dimethyl 3-[4-(3-methylpyrazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633099

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-(1,3-benzodioxol-5-yloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-(1,3-benzodioxol-5-yloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632435) is dimethyl 3-[4-(1,3-benzodioxol-5-yloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-(1,3-benzodioxol-5-yloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-(1,3-benzodioxol-5-yloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(Oc3ccc4c(c3)OCO4)cc2)COC1.
What is the InChIKey of dimethyl 3-[4-(1,3-benzodioxol-5-yloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is JKHWPJZTRMOYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO8/c1-25-20(23)16-10-27-11-22(19(16)21(24)26-2)13-3-5-14(6-4-13)30-15-7-8-17-18(9-15)29-12-28-17/h3-9H,10-12H2,1-2H3.
What are the key properties of dimethyl 3-[4-(1,3-benzodioxol-5-yloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[4-(1,3-benzodioxol-5-yloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 413.38 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-(1,3-benzodioxol-5-yloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).