ethyl 2-(4-iodo-2-methylphenoxy)acetate

C11H13IO3 — CID 57361058

IUPACethyl 2-(4-iodo-2-methylphenoxy)acetate
SMILESCCOC(=O)COc1ccc(I)cc1C
InChIInChI=1S/C11H13IO3/c1-3-14-11(13)7-15-10-5-4-9(12)6-8(10)2/h4-6H,3,7H2,1-2H3
InChIKeyBQLLPEKXTLWIQL-UHFFFAOYSA-N
MW320.13 g/mol
LogP2.54
Rot. Bonds4

About ethyl 2-(4-iodo-2-methylphenoxy)acetate

ethyl 2-(4-iodo-2-methylphenoxy)acetate (PubChem CID 57361058) has the molecular formula C11H13IO3 and a molecular weight of 320.13 g/mol. Its IUPAC name is ethyl 2-(4-iodo-2-methylphenoxy)acetate.

Molecular Properties

Compound Nameethyl 2-(4-iodo-2-methylphenoxy)acetate
PubChem CID57361058
Molecular FormulaC11H13IO3
Molecular Weight320.13 g/mol
Exact Mass319.99
IUPAC Nameethyl 2-(4-iodo-2-methylphenoxy)acetate
SMILESCCOC(=O)COc1ccc(I)cc1C
InChIInChI=1S/C11H13IO3/c1-3-14-11(13)7-15-10-5-4-9(12)6-8(10)2/h4-6H,3,7H2,1-2H3
InChIKeyBQLLPEKXTLWIQL-UHFFFAOYSA-N
XLogP2.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate
CID 16641178
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
ethyl 2-(2-methyl-4-propylphenoxy)acetate
CID 134426346
methyl 2-(2-ethoxy-2-oxoethoxy)-4-iodobenzoate
CID 67324883
ethyl 2-[4-(2-bromoacetyl)-2-methylphenoxy]acetate
CID 18918343
(2-ethoxy-2-oxoethyl) 2-(2-methylphenoxy)acetate
CID 177256243
ethyl 2-(2-hydroxy-4-methylphenoxy)acetate
CID 67510779
CID 89085606
CID 89085606
ethyl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate
CID 155549053
ethyl 2-[4-(3,5-dibromophenyl)sulfanyl-2-methylphenoxy]acetate
CID 86633517
ethyl 2-(4-iodo-2,6-dimethoxyphenoxy)acetate
CID 22485514
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-iodo-2-methylphenoxy)acetate?
The IUPAC name of ethyl 2-(4-iodo-2-methylphenoxy)acetate (CID 57361058) is ethyl 2-(4-iodo-2-methylphenoxy)acetate.
What is the SMILES notation for ethyl 2-(4-iodo-2-methylphenoxy)acetate?
The canonical SMILES for ethyl 2-(4-iodo-2-methylphenoxy)acetate is CCOC(=O)COc1ccc(I)cc1C.
What is the InChIKey of ethyl 2-(4-iodo-2-methylphenoxy)acetate?
The InChIKey is BQLLPEKXTLWIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO3/c1-3-14-11(13)7-15-10-5-4-9(12)6-8(10)2/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 2-(4-iodo-2-methylphenoxy)acetate?
ethyl 2-(4-iodo-2-methylphenoxy)acetate has a molecular weight of 320.13 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-iodo-2-methylphenoxy)acetate is sourced from PubChem (CID 57361058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).