ethyl 2-[4-[1-(6-bromo-2-pyridinyl)-2-propan-2-ylsulfanyloxyethoxy]-2-methylphenoxy]acetate

C21H26BrNO5S — CID 142844379

IUPACethyl 2-[4-[1-(6-bromo-2-pyridinyl)-2-propan-2-ylsulfanyloxyethoxy]-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(OC(COSC(C)C)c2cccc(Br)n2)cc1C
InChIInChI=1S/C21H26BrNO5S/c1-5-25-21(24)13-26-18-10-9-16(11-15(18)4)28-19(12-27-29-14(2)3)17-7-6-8-20(22)23-17/h6-11,14,19H,5,12-13H2,1-4H3
InChIKeyMLOOWWYIXLCATC-UHFFFAOYSA-N
MW484.41 g/mol
LogP5.29
Rot. Bonds11

About ethyl 2-[4-[1-(6-bromo-2-pyridinyl)-2-propan-2-ylsulfanyloxyethoxy]-2-methylphenoxy]acetate

ethyl 2-[4-[1-(6-bromo-2-pyridinyl)-2-propan-2-ylsulfanyloxyethoxy]-2-methylphenoxy]acetate (PubChem CID 142844379) has the molecular formula C21H26BrNO5S and a molecular weight of 484.41 g/mol. Its IUPAC name is ethyl 2-[4-[1-(6-bromo-2-pyridinyl)-2-propan-2-ylsulfanyloxyethoxy]-2-methylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[1-(6-bromo-2-pyridinyl)-2-propan-2-ylsulfanyloxyethoxy]-2-methylphenoxy]acetate
PubChem CID142844379
Molecular FormulaC21H26BrNO5S
Molecular Weight484.41 g/mol
Exact Mass483.07
IUPAC Nameethyl 2-[4-[1-(6-bromo-2-pyridinyl)-2-propan-2-ylsulfanyloxyethoxy]-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(OC(COSC(C)C)c2cccc(Br)n2)cc1C
InChIInChI=1S/C21H26BrNO5S/c1-5-25-21(24)13-26-18-10-9-16(11-15(18)4)28-19(12-27-29-14(2)3)17-7-6-8-20(22)23-17/h6-11,14,19H,5,12-13H2,1-4H3
InChIKeyMLOOWWYIXLCATC-UHFFFAOYSA-N
XLogP5.29
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.41
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[1-(6-bromo-2-pyridinyl)-2-propan-2-ylsulfanyloxyethoxy]-2-methylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[1-(6-bromo-2-pyridinyl)-2-propan-2-ylsulfanyloxyethoxy]-2-methylphenoxy]acetate (CID 142844379) is ethyl 2-[4-[1-(6-bromo-2-pyridinyl)-2-propan-2-ylsulfanyloxyethoxy]-2-methylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[1-(6-bromo-2-pyridinyl)-2-propan-2-ylsulfanyloxyethoxy]-2-methylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[1-(6-bromo-2-pyridinyl)-2-propan-2-ylsulfanyloxyethoxy]-2-methylphenoxy]acetate is CCOC(=O)COc1ccc(OC(COSC(C)C)c2cccc(Br)n2)cc1C.
What is the InChIKey of ethyl 2-[4-[1-(6-bromo-2-pyridinyl)-2-propan-2-ylsulfanyloxyethoxy]-2-methylphenoxy]acetate?
The InChIKey is MLOOWWYIXLCATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO5S/c1-5-25-21(24)13-26-18-10-9-16(11-15(18)4)28-19(12-27-29-14(2)3)17-7-6-8-20(22)23-17/h6-11,14,19H,5,12-13H2,1-4H3.
What are the key properties of ethyl 2-[4-[1-(6-bromo-2-pyridinyl)-2-propan-2-ylsulfanyloxyethoxy]-2-methylphenoxy]acetate?
ethyl 2-[4-[1-(6-bromo-2-pyridinyl)-2-propan-2-ylsulfanyloxyethoxy]-2-methylphenoxy]acetate has a molecular weight of 484.41 g/mol, XLogP of 5.29, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[1-(6-bromo-2-pyridinyl)-2-propan-2-ylsulfanyloxyethoxy]-2-methylphenoxy]acetate is sourced from PubChem (CID 142844379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).