2-bromo-5-methylpyridine;1-(5-methyl-2-pyridinyl)-2-(2,3,5-trimethylphenoxy)ethanone

C23H25BrN2O2 — CID 159386229

IUPAC2-bromo-5-methylpyridine;1-(5-methyl-2-pyridinyl)-2-(2,3,5-trimethylphenoxy)ethanone
SMILESCc1ccc(Br)nc1.Cc1ccc(C(=O)COc2cc(C)cc(C)c2C)nc1
InChIInChI=1S/C17H19NO2.C6H6BrN/c1-11-5-6-15(18-9-11)16(19)10-20-17-8-12(2)7-13(3)14(17)4;1-5-2-3-6(7)8-4-5/h5-9H,10H2,1-4H3;2-4H,1H3
InChIKeyLLNJIRQWHWEPHT-UHFFFAOYSA-N
MW441.37 g/mol
LogP5.73
Rot. Bonds4

About 2-bromo-5-methylpyridine;1-(5-methyl-2-pyridinyl)-2-(2,3,5-trimethylphenoxy)ethanone

2-bromo-5-methylpyridine;1-(5-methyl-2-pyridinyl)-2-(2,3,5-trimethylphenoxy)ethanone (PubChem CID 159386229) has the molecular formula C23H25BrN2O2 and a molecular weight of 441.37 g/mol. Its IUPAC name is 2-bromo-5-methylpyridine;1-(5-methyl-2-pyridinyl)-2-(2,3,5-trimethylphenoxy)ethanone.

Molecular Properties

Compound Name2-bromo-5-methylpyridine;1-(5-methyl-2-pyridinyl)-2-(2,3,5-trimethylphenoxy)ethanone
PubChem CID159386229
Molecular FormulaC23H25BrN2O2
Molecular Weight441.37 g/mol
Exact Mass440.11
IUPAC Name2-bromo-5-methylpyridine;1-(5-methyl-2-pyridinyl)-2-(2,3,5-trimethylphenoxy)ethanone
SMILESCc1ccc(Br)nc1.Cc1ccc(C(=O)COc2cc(C)cc(C)c2C)nc1
InChIInChI=1S/C17H19NO2.C6H6BrN/c1-11-5-6-15(18-9-11)16(19)10-20-17-8-12(2)7-13(3)14(17)4;1-5-2-3-6(7)8-4-5/h5-9H,10H2,1-4H3;2-4H,1H3
InChIKeyLLNJIRQWHWEPHT-UHFFFAOYSA-N
XLogP5.73
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.37
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dibromothiophen-3-yl)-2-(2,3,5-trimethylphenoxy)ethanone
CID 43799992
N-(6-methyl-2-pyridinyl)-2-(2,3,5-trimethylphenoxy)acetamide
CID 887387
(2-methylphenyl) 2-(2,3,5-trimethylphenoxy)acetate
CID 19179491
2-(2,4-dimethylphenoxy)-1-(2,4,6-trimethylphenyl)ethanone
CID 43411877
2-(2,5-dimethylphenoxy)-1-(2,4-dimethylphenyl)ethanone
CID 43412276
N-[1-(2,4-dimethylphenyl)propyl]-2-(2,3,5-trimethylphenoxy)acetamide
CID 132652053
2-(2,4-dimethylphenoxy)-1-(4-methylphenyl)ethanone
CID 43411920
N,N-bis(prop-2-enyl)-2-(2,3,5-trimethylphenoxy)acetamide
CID 78767913
2-(2,4-dimethylphenoxy)-N-(5-methyl-2-pyridinyl)acetamide
CID 837547
1-(5-fluoro-2-pyridinyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 79722512
N-[4-(dimethylamino)phenyl]-2-(2,3,5-trimethylphenoxy)acetamide
CID 887503
2-[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-5-yl]acetic acid
CID 82424135

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methylpyridine;1-(5-methyl-2-pyridinyl)-2-(2,3,5-trimethylphenoxy)ethanone?
The IUPAC name of 2-bromo-5-methylpyridine;1-(5-methyl-2-pyridinyl)-2-(2,3,5-trimethylphenoxy)ethanone (CID 159386229) is 2-bromo-5-methylpyridine;1-(5-methyl-2-pyridinyl)-2-(2,3,5-trimethylphenoxy)ethanone.
What is the SMILES notation for 2-bromo-5-methylpyridine;1-(5-methyl-2-pyridinyl)-2-(2,3,5-trimethylphenoxy)ethanone?
The canonical SMILES for 2-bromo-5-methylpyridine;1-(5-methyl-2-pyridinyl)-2-(2,3,5-trimethylphenoxy)ethanone is Cc1ccc(Br)nc1.Cc1ccc(C(=O)COc2cc(C)cc(C)c2C)nc1.
What is the InChIKey of 2-bromo-5-methylpyridine;1-(5-methyl-2-pyridinyl)-2-(2,3,5-trimethylphenoxy)ethanone?
The InChIKey is LLNJIRQWHWEPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2.C6H6BrN/c1-11-5-6-15(18-9-11)16(19)10-20-17-8-12(2)7-13(3)14(17)4;1-5-2-3-6(7)8-4-5/h5-9H,10H2,1-4H3;2-4H,1H3.
What are the key properties of 2-bromo-5-methylpyridine;1-(5-methyl-2-pyridinyl)-2-(2,3,5-trimethylphenoxy)ethanone?
2-bromo-5-methylpyridine;1-(5-methyl-2-pyridinyl)-2-(2,3,5-trimethylphenoxy)ethanone has a molecular weight of 441.37 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methylpyridine;1-(5-methyl-2-pyridinyl)-2-(2,3,5-trimethylphenoxy)ethanone is sourced from PubChem (CID 159386229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).