2-iodoethyl 2-phenoxypropanoate

C11H13IO3 — CID 21411128

IUPAC2-iodoethyl 2-phenoxypropanoate
SMILESCC(Oc1ccccc1)C(=O)OCCI
InChIInChI=1S/C11H13IO3/c1-9(11(13)14-8-7-12)15-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyGYSGOJVPJMJQGJ-UHFFFAOYSA-N
MW320.13 g/mol
LogP2.43
Rot. Bonds5

About 2-iodoethyl 2-phenoxypropanoate

2-iodoethyl 2-phenoxypropanoate (PubChem CID 21411128) has the molecular formula C11H13IO3 and a molecular weight of 320.13 g/mol. Its IUPAC name is 2-iodoethyl 2-phenoxypropanoate.

Molecular Properties

Compound Name2-iodoethyl 2-phenoxypropanoate
PubChem CID21411128
Molecular FormulaC11H13IO3
Molecular Weight320.13 g/mol
Exact Mass319.99
IUPAC Name2-iodoethyl 2-phenoxypropanoate
SMILESCC(Oc1ccccc1)C(=O)OCCI
InChIInChI=1S/C11H13IO3/c1-9(11(13)14-8-7-12)15-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyGYSGOJVPJMJQGJ-UHFFFAOYSA-N
XLogP2.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodoethyl 2-phenoxypropanoate?
The IUPAC name of 2-iodoethyl 2-phenoxypropanoate (CID 21411128) is 2-iodoethyl 2-phenoxypropanoate.
What is the SMILES notation for 2-iodoethyl 2-phenoxypropanoate?
The canonical SMILES for 2-iodoethyl 2-phenoxypropanoate is CC(Oc1ccccc1)C(=O)OCCI.
What is the InChIKey of 2-iodoethyl 2-phenoxypropanoate?
The InChIKey is GYSGOJVPJMJQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO3/c1-9(11(13)14-8-7-12)15-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of 2-iodoethyl 2-phenoxypropanoate?
2-iodoethyl 2-phenoxypropanoate has a molecular weight of 320.13 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodoethyl 2-phenoxypropanoate is sourced from PubChem (CID 21411128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).