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'}

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

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Related Compounds

ethyl 2-[4-[2-tert-butylsulfanyloxy-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]ethoxy]-2-methylphenoxy]acetate;propane
CID 142844389
[4-[(1S)-1-(6-bromo-2-pyridinyl)-2-ethoxyethoxy]-2-methylphenyl] butaneperoxoate
CID 91603326
ethyl 2-[2-methyl-4-[3-methyl-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetate
CID 58629882
[4-[(1S)-1-(6-bromo-2-pyridinyl)pentoxy]-2-methylphenyl] butanoate
CID 91239317
2-[4-[1-[6-(4-acetylphenyl)-2-pyridinyl]-2-ethoxyethoxy]-2-methylphenoxy]acetic acid
CID 58629810
[4-[(1S)-2-ethoxy-1-[6-(4-methoxyphenyl)-2-pyridinyl]ethoxy]-2-methylphenyl] acetate
CID 90799911
2-[2-methyl-4-[(1S)-1-[6-(4-prop-1-en-2-ylphenyl)-2-pyridinyl]pentoxy]phenoxy]acetic acid
CID 89319005
ethyl (3R)-3-amino-3-(6-bromo-2-pyridinyl)-2-fluoropropanoate
CID 171240797
ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate
CID 16641178
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
ethyl 2-(4-iodo-2-methylphenoxy)acetate
CID 57361058
ethyl 2-[4-(3,5-dibromophenyl)sulfanyl-2-methylphenoxy]acetate
CID 86633517

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).