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

C17H18INO7 — CID 168631450

IUPACdimethyl 3-(2-ethoxycarbonyl-4-iodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCCOC(=O)c1cc(I)ccc1N1COCC(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C17H18INO7/c1-4-26-16(21)11-7-10(18)5-6-13(11)19-9-25-8-12(15(20)23-2)14(19)17(22)24-3/h5-7H,4,8-9H2,1-3H3
InChIKeyMYTZVEGDFIFVCW-UHFFFAOYSA-N
MW475.24 g/mol
LogP1.86
Rot. Bonds5

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

dimethyl 3-(2-ethoxycarbonyl-4-iodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168631450) has the molecular formula C17H18INO7 and a molecular weight of 475.24 g/mol. Its IUPAC name is dimethyl 3-(2-ethoxycarbonyl-4-iodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-ethoxycarbonyl-4-iodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168631450
Molecular FormulaC17H18INO7
Molecular Weight475.24 g/mol
Exact Mass475.01
IUPAC Namedimethyl 3-(2-ethoxycarbonyl-4-iodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCCOC(=O)c1cc(I)ccc1N1COCC(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C17H18INO7/c1-4-26-16(21)11-7-10(18)5-6-13(11)19-9-25-8-12(15(20)23-2)14(19)17(22)24-3/h5-7H,4,8-9H2,1-3H3
InChIKeyMYTZVEGDFIFVCW-UHFFFAOYSA-N
XLogP1.86
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.24
LogP ≤ 51.86
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-(2-ethoxycarbonyl-4-iodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2-ethoxycarbonyl-4-iodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168631450) is dimethyl 3-(2-ethoxycarbonyl-4-iodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-ethoxycarbonyl-4-iodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-ethoxycarbonyl-4-iodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is CCOC(=O)c1cc(I)ccc1N1COCC(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of dimethyl 3-(2-ethoxycarbonyl-4-iodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is MYTZVEGDFIFVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18INO7/c1-4-26-16(21)11-7-10(18)5-6-13(11)19-9-25-8-12(15(20)23-2)14(19)17(22)24-3/h5-7H,4,8-9H2,1-3H3.
What are the key properties of dimethyl 3-(2-ethoxycarbonyl-4-iodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(2-ethoxycarbonyl-4-iodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 475.24 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-ethoxycarbonyl-4-iodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168631450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).