propyl 3-[N-(4-iodophenyl)-C-propoxycarbonimidoyl]oxirane-2-carboxylate

C16H20INO4 — CID 88736752

IUPACpropyl 3-[N-(4-iodophenyl)-C-propoxycarbonimidoyl]oxirane-2-carboxylate
SMILESCCCOC(=O)C1OC1/C(=N/c1ccc(I)cc1)OCCC
InChIInChI=1S/C16H20INO4/c1-3-9-20-15(18-12-7-5-11(17)6-8-12)13-14(22-13)16(19)21-10-4-2/h5-8,13-14H,3-4,9-10H2,1-2H3/b18-15-
InChIKeyXBHMYFQYAFDJRE-SDXDJHTJSA-N
MW417.24 g/mol
LogP3.47
Rot. Bonds7

About propyl 3-[N-(4-iodophenyl)-C-propoxycarbonimidoyl]oxirane-2-carboxylate

propyl 3-[N-(4-iodophenyl)-C-propoxycarbonimidoyl]oxirane-2-carboxylate (PubChem CID 88736752) has the molecular formula C16H20INO4 and a molecular weight of 417.24 g/mol. Its IUPAC name is propyl 3-[N-(4-iodophenyl)-C-propoxycarbonimidoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namepropyl 3-[N-(4-iodophenyl)-C-propoxycarbonimidoyl]oxirane-2-carboxylate
PubChem CID88736752
Molecular FormulaC16H20INO4
Molecular Weight417.24 g/mol
Exact Mass417.04
IUPAC Namepropyl 3-[N-(4-iodophenyl)-C-propoxycarbonimidoyl]oxirane-2-carboxylate
SMILESCCCOC(=O)C1OC1/C(=N/c1ccc(I)cc1)OCCC
InChIInChI=1S/C16H20INO4/c1-3-9-20-15(18-12-7-5-11(17)6-8-12)13-14(22-13)16(19)21-10-4-2/h5-8,13-14H,3-4,9-10H2,1-2H3/b18-15-
InChIKeyXBHMYFQYAFDJRE-SDXDJHTJSA-N
XLogP3.47
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.24
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 3-[N-(4-iodophenyl)-C-propoxycarbonimidoyl]oxirane-2-carboxylate?
The IUPAC name of propyl 3-[N-(4-iodophenyl)-C-propoxycarbonimidoyl]oxirane-2-carboxylate (CID 88736752) is propyl 3-[N-(4-iodophenyl)-C-propoxycarbonimidoyl]oxirane-2-carboxylate.
What is the SMILES notation for propyl 3-[N-(4-iodophenyl)-C-propoxycarbonimidoyl]oxirane-2-carboxylate?
The canonical SMILES for propyl 3-[N-(4-iodophenyl)-C-propoxycarbonimidoyl]oxirane-2-carboxylate is CCCOC(=O)C1OC1/C(=N/c1ccc(I)cc1)OCCC.
What is the InChIKey of propyl 3-[N-(4-iodophenyl)-C-propoxycarbonimidoyl]oxirane-2-carboxylate?
The InChIKey is XBHMYFQYAFDJRE-SDXDJHTJSA-N. The full InChI is InChI=1S/C16H20INO4/c1-3-9-20-15(18-12-7-5-11(17)6-8-12)13-14(22-13)16(19)21-10-4-2/h5-8,13-14H,3-4,9-10H2,1-2H3/b18-15-.
What are the key properties of propyl 3-[N-(4-iodophenyl)-C-propoxycarbonimidoyl]oxirane-2-carboxylate?
propyl 3-[N-(4-iodophenyl)-C-propoxycarbonimidoyl]oxirane-2-carboxylate has a molecular weight of 417.24 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[N-(4-iodophenyl)-C-propoxycarbonimidoyl]oxirane-2-carboxylate is sourced from PubChem (CID 88736752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).