dimethyl 3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C18H19NO9 — CID 168634267

IUPACdimethyl 3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(OC)c(OC)cc3c2C(=O)OC3)COC1
InChIInChI=1S/C18H19NO9/c1-23-11-5-9-6-28-17(21)12(9)14(15(11)24-2)19-8-27-7-10(16(20)25-3)13(19)18(22)26-4/h5H,6-8H2,1-4H3
InChIKeyWUWIYTNZDROQHK-UHFFFAOYSA-N
MW393.35 g/mol
LogP0.77
Rot. Bonds5

About dimethyl 3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634267) has the molecular formula C18H19NO9 and a molecular weight of 393.35 g/mol. Its IUPAC name is dimethyl 3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168634267
Molecular FormulaC18H19NO9
Molecular Weight393.35 g/mol
Exact Mass393.11
IUPAC Namedimethyl 3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(OC)c(OC)cc3c2C(=O)OC3)COC1
InChIInChI=1S/C18H19NO9/c1-23-11-5-9-6-28-17(21)12(9)14(15(11)24-2)19-8-27-7-10(16(20)25-3)13(19)18(22)26-4/h5H,6-8H2,1-4H3
InChIKeyWUWIYTNZDROQHK-UHFFFAOYSA-N
XLogP0.77
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 3-(4-fluoro-2-methoxy-6-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635377
dimethyl 3-(2,4-dibromo-3-chloro-6-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634237
dimethyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632534
dimethyl 3-(2,4-dibromo-6-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635793
dimethyl 3-(2-bromo-4-chloro-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631760
dimethyl 3-(5-fluoro-2-methoxy-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635186
dimethyl 3-(5-formyl-2-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633016
dimethyl 3-(5,6-dimethyl-2-oxo-1,3-dihydrobenzimidazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632019
dimethyl 3-(3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636026
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-(4-bromonaphthalen-1-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631546
[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]boronic acid
CID 168631517

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634267) is dimethyl 3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(OC)c(OC)cc3c2C(=O)OC3)COC1.
What is the InChIKey of dimethyl 3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is WUWIYTNZDROQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO9/c1-23-11-5-9-6-28-17(21)12(9)14(15(11)24-2)19-8-27-7-10(16(20)25-3)13(19)18(22)26-4/h5H,6-8H2,1-4H3.
What are the key properties of dimethyl 3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 393.35 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).