dimethyl 3-(2,6-dibromo-4-ethoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C17H17Br2NO7 — CID 168634962

IUPACdimethyl 3-(2,6-dibromo-4-ethoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCCOC(=O)c1cc(Br)c(N2COCC(C(=O)OC)=C2C(=O)OC)c(Br)c1
InChIInChI=1S/C17H17Br2NO7/c1-4-27-15(21)9-5-11(18)14(12(19)6-9)20-8-26-7-10(16(22)24-2)13(20)17(23)25-3/h5-6H,4,7-8H2,1-3H3
InChIKeyZBHBQBPIZJRICV-UHFFFAOYSA-N
MW507.13 g/mol
LogP2.78
Rot. Bonds5

About dimethyl 3-(2,6-dibromo-4-ethoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(2,6-dibromo-4-ethoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634962) has the molecular formula C17H17Br2NO7 and a molecular weight of 507.13 g/mol. Its IUPAC name is dimethyl 3-(2,6-dibromo-4-ethoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2,6-dibromo-4-ethoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168634962
Molecular FormulaC17H17Br2NO7
Molecular Weight507.13 g/mol
Exact Mass504.94
IUPAC Namedimethyl 3-(2,6-dibromo-4-ethoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCCOC(=O)c1cc(Br)c(N2COCC(C(=O)OC)=C2C(=O)OC)c(Br)c1
InChIInChI=1S/C17H17Br2NO7/c1-4-27-15(21)9-5-11(18)14(12(19)6-9)20-8-26-7-10(16(22)24-2)13(20)17(23)25-3/h5-6H,4,7-8H2,1-3H3
InChIKeyZBHBQBPIZJRICV-UHFFFAOYSA-N
XLogP2.78
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.13
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-(4-ethoxycarbonyl-2,6-diiodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633476
dimethyl 3-(2-bromo-4-chloro-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631760
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-fluorobenzoic acid
CID 168632180
dimethyl 3-(2,4-dibromo-6-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635793
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-nitrobenzoic acid
CID 168632569
dimethyl 3-(4-bromo-2,6-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168601130
dimethyl 3-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635030
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3,5-dibromo-6-chlorobenzoic acid
CID 168633971
dimethyl 3-(2-ethoxycarbonyl-4-iodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631450
dimethyl 3-(2-bromo-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600799
dimethyl 3-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631641
dimethyl 3-(3-ethoxycarbonyl-4-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631851

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2,6-dibromo-4-ethoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2,6-dibromo-4-ethoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634962) is dimethyl 3-(2,6-dibromo-4-ethoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2,6-dibromo-4-ethoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2,6-dibromo-4-ethoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is CCOC(=O)c1cc(Br)c(N2COCC(C(=O)OC)=C2C(=O)OC)c(Br)c1.
What is the InChIKey of dimethyl 3-(2,6-dibromo-4-ethoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is ZBHBQBPIZJRICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2NO7/c1-4-27-15(21)9-5-11(18)14(12(19)6-9)20-8-26-7-10(16(22)24-2)13(20)17(23)25-3/h5-6H,4,7-8H2,1-3H3.
What are the key properties of dimethyl 3-(2,6-dibromo-4-ethoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(2,6-dibromo-4-ethoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 507.13 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2,6-dibromo-4-ethoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).