dimethyl 3-(4-ethoxycarbonyl-2,6-diiodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C17H17I2NO7 — CID 168633476

IUPACdimethyl 3-(4-ethoxycarbonyl-2,6-diiodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCCOC(=O)c1cc(I)c(N2COCC(C(=O)OC)=C2C(=O)OC)c(I)c1
InChIInChI=1S/C17H17I2NO7/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
InChIKeyJQJWKUXADRCSAP-UHFFFAOYSA-N
MW601.13 g/mol
LogP2.47
Rot. Bonds5

About dimethyl 3-(4-ethoxycarbonyl-2,6-diiodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(4-ethoxycarbonyl-2,6-diiodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633476) has the molecular formula C17H17I2NO7 and a molecular weight of 601.13 g/mol. Its IUPAC name is dimethyl 3-(4-ethoxycarbonyl-2,6-diiodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-ethoxycarbonyl-2,6-diiodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168633476
Molecular FormulaC17H17I2NO7
Molecular Weight601.13 g/mol
Exact Mass600.91
IUPAC Namedimethyl 3-(4-ethoxycarbonyl-2,6-diiodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCCOC(=O)c1cc(I)c(N2COCC(C(=O)OC)=C2C(=O)OC)c(I)c1
InChIInChI=1S/C17H17I2NO7/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
InChIKeyJQJWKUXADRCSAP-UHFFFAOYSA-N
XLogP2.47
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.13
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-ethoxycarbonyl-2,6-diiodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(4-ethoxycarbonyl-2,6-diiodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633476) is dimethyl 3-(4-ethoxycarbonyl-2,6-diiodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-ethoxycarbonyl-2,6-diiodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-ethoxycarbonyl-2,6-diiodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is CCOC(=O)c1cc(I)c(N2COCC(C(=O)OC)=C2C(=O)OC)c(I)c1.
What is the InChIKey of dimethyl 3-(4-ethoxycarbonyl-2,6-diiodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is JQJWKUXADRCSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17I2NO7/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-(4-ethoxycarbonyl-2,6-diiodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(4-ethoxycarbonyl-2,6-diiodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 601.13 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-ethoxycarbonyl-2,6-diiodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).