2-(3-bromo-5-iodophenoxy)-N-(oxan-4-yl)acetamide

C13H15BrINO3 — CID 175686810

IUPAC2-(3-bromo-5-iodophenoxy)-N-(oxan-4-yl)acetamide
SMILESO=C(COc1cc(Br)cc(I)c1)NC1CCOCC1
InChIInChI=1S/C13H15BrINO3/c14-9-5-10(15)7-12(6-9)19-8-13(17)16-11-1-3-18-4-2-11/h5-7,11H,1-4,8H2,(H,16,17)
InChIKeyZQOGFYCJJGBJTK-UHFFFAOYSA-N
MW440.08 g/mol
LogP2.73
Rot. Bonds4

About 2-(3-bromo-5-iodophenoxy)-N-(oxan-4-yl)acetamide

2-(3-bromo-5-iodophenoxy)-N-(oxan-4-yl)acetamide (PubChem CID 175686810) has the molecular formula C13H15BrINO3 and a molecular weight of 440.08 g/mol. Its IUPAC name is 2-(3-bromo-5-iodophenoxy)-N-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name2-(3-bromo-5-iodophenoxy)-N-(oxan-4-yl)acetamide
PubChem CID175686810
Molecular FormulaC13H15BrINO3
Molecular Weight440.08 g/mol
Exact Mass438.93
IUPAC Name2-(3-bromo-5-iodophenoxy)-N-(oxan-4-yl)acetamide
SMILESO=C(COc1cc(Br)cc(I)c1)NC1CCOCC1
InChIInChI=1S/C13H15BrINO3/c14-9-5-10(15)7-12(6-9)19-8-13(17)16-11-1-3-18-4-2-11/h5-7,11H,1-4,8H2,(H,16,17)
InChIKeyZQOGFYCJJGBJTK-UHFFFAOYSA-N
XLogP2.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.08
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-5-iodophenoxy)-N-cyclobutylacetamide
CID 175686803
5-iodo-2-[2-(oxan-4-ylamino)-2-oxoethoxy]benzoic acid
CID 82991129
N-(oxan-4-yl)-2-phenoxyacetamide
CID 61062946
2-(4-bromo-3-methylphenoxy)-N-(oxan-4-yl)acetamide
CID 81301243
2-(4-hydroxyphenoxy)-N-(oxan-4-yl)acetamide
CID 55182267
2-(3-bromo-5-ethenylphenoxy)-N-cyclopropylacetamide
CID 123294863
2-[3-(aminomethyl)-5-methoxyphenoxy]-N-(oxan-4-yl)acetamide
CID 103566005
2-[4-bromo-2-(methylaminomethyl)phenoxy]-N-(oxan-4-yl)acetamide
CID 63098991
N-(oxan-4-yl)-2-[4-(2-oxopropyl)phenoxy]acetamide
CID 115495370
N-cyclohexyl-2-(4-iodophenoxy)acetamide
CID 1313853
2-(3-bromo-5-iodophenoxy)-N-[2-(dimethylamino)ethyl]acetamide
CID 175686805
2-[3-(ethylaminomethyl)phenoxy]-N-(oxan-4-yl)acetamide
CID 63098119

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-iodophenoxy)-N-(oxan-4-yl)acetamide?
The IUPAC name of 2-(3-bromo-5-iodophenoxy)-N-(oxan-4-yl)acetamide (CID 175686810) is 2-(3-bromo-5-iodophenoxy)-N-(oxan-4-yl)acetamide.
What is the SMILES notation for 2-(3-bromo-5-iodophenoxy)-N-(oxan-4-yl)acetamide?
The canonical SMILES for 2-(3-bromo-5-iodophenoxy)-N-(oxan-4-yl)acetamide is O=C(COc1cc(Br)cc(I)c1)NC1CCOCC1.
What is the InChIKey of 2-(3-bromo-5-iodophenoxy)-N-(oxan-4-yl)acetamide?
The InChIKey is ZQOGFYCJJGBJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrINO3/c14-9-5-10(15)7-12(6-9)19-8-13(17)16-11-1-3-18-4-2-11/h5-7,11H,1-4,8H2,(H,16,17).
What are the key properties of 2-(3-bromo-5-iodophenoxy)-N-(oxan-4-yl)acetamide?
2-(3-bromo-5-iodophenoxy)-N-(oxan-4-yl)acetamide has a molecular weight of 440.08 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-iodophenoxy)-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 175686810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).