2-bromo-1-[2-methyl-6-[4-(4-methylphenoxy)phenyl]-3-pyridinyl]ethanone

C21H18BrNO2 — CID 91871576

IUPAC2-bromo-1-[2-methyl-6-[4-(4-methylphenoxy)phenyl]-3-pyridinyl]ethanone
SMILESCc1ccc(Oc2ccc(-c3ccc(C(=O)CBr)c(C)n3)cc2)cc1
InChIInChI=1S/C21H18BrNO2/c1-14-3-7-17(8-4-14)25-18-9-5-16(6-10-18)20-12-11-19(15(2)23-20)21(24)13-22/h3-12H,13H2,1-2H3
InChIKeyWTWAECXRLQRMQS-UHFFFAOYSA-N
MW396.28 g/mol
LogP5.74
Rot. Bonds5

About 2-bromo-1-[2-methyl-6-[4-(4-methylphenoxy)phenyl]-3-pyridinyl]ethanone

2-bromo-1-[2-methyl-6-[4-(4-methylphenoxy)phenyl]-3-pyridinyl]ethanone (PubChem CID 91871576) has the molecular formula C21H18BrNO2 and a molecular weight of 396.28 g/mol. Its IUPAC name is 2-bromo-1-[2-methyl-6-[4-(4-methylphenoxy)phenyl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[2-methyl-6-[4-(4-methylphenoxy)phenyl]-3-pyridinyl]ethanone
PubChem CID91871576
Molecular FormulaC21H18BrNO2
Molecular Weight396.28 g/mol
Exact Mass395.05
IUPAC Name2-bromo-1-[2-methyl-6-[4-(4-methylphenoxy)phenyl]-3-pyridinyl]ethanone
SMILESCc1ccc(Oc2ccc(-c3ccc(C(=O)CBr)c(C)n3)cc2)cc1
InChIInChI=1S/C21H18BrNO2/c1-14-3-7-17(8-4-14)25-18-9-5-16(6-10-18)20-12-11-19(15(2)23-20)21(24)13-22/h3-12H,13H2,1-2H3
InChIKeyWTWAECXRLQRMQS-UHFFFAOYSA-N
XLogP5.74
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.28
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[6-[4-(4-bromophenoxy)phenyl]-2-methyl-3-pyridinyl]ethanone
CID 91871566
2-bromo-1-[6-(4-bromophenyl)-2-methyl-3-pyridinyl]ethanone;hydrobromide
CID 44890736
sodium 6-(4-methoxyphenyl)-2-methylpyridine-3-carboxylate
CID 155928034
ethyl 6-(4-ethoxyphenyl)-2-methylpyridine-3-carboxylate
CID 115917504
2-(4-methylphenyl)-9-[4-[4-[9-(4-methylphenyl)-1,10-phenanthrolin-2-yl]phenoxy]phenyl]-1,10-phenanthroline
CID 10865412
2-methyl-6-(4-propan-2-yloxyphenyl)pyridine-3-carbohydrazide
CID 82453181
1-[6-(4-chlorophenyl)-2-methyl-3-pyridinyl]ethanone
CID 11043024
6-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]-N,2-dimethylpyridine-3-carboxamide
CID 92620909
6-(4-ethoxyphenyl)-2-methylpyridine-3-carbothioamide
CID 82453144
2-bromo-1-[2-methoxy-5-(4-methoxyphenyl)phenyl]ethanone
CID 59113906
2-bromo-1-(2-bromo-4-methoxyphenyl)ethanone;2-bromo-1-(2-bromo-4-methylphenyl)ethanone
CID 22121484
ethyl 6-(3,5-dimethylphenyl)-2-methylpyridine-3-carboxylate
CID 115917484

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-methyl-6-[4-(4-methylphenoxy)phenyl]-3-pyridinyl]ethanone?
The IUPAC name of 2-bromo-1-[2-methyl-6-[4-(4-methylphenoxy)phenyl]-3-pyridinyl]ethanone (CID 91871576) is 2-bromo-1-[2-methyl-6-[4-(4-methylphenoxy)phenyl]-3-pyridinyl]ethanone.
What is the SMILES notation for 2-bromo-1-[2-methyl-6-[4-(4-methylphenoxy)phenyl]-3-pyridinyl]ethanone?
The canonical SMILES for 2-bromo-1-[2-methyl-6-[4-(4-methylphenoxy)phenyl]-3-pyridinyl]ethanone is Cc1ccc(Oc2ccc(-c3ccc(C(=O)CBr)c(C)n3)cc2)cc1.
What is the InChIKey of 2-bromo-1-[2-methyl-6-[4-(4-methylphenoxy)phenyl]-3-pyridinyl]ethanone?
The InChIKey is WTWAECXRLQRMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO2/c1-14-3-7-17(8-4-14)25-18-9-5-16(6-10-18)20-12-11-19(15(2)23-20)21(24)13-22/h3-12H,13H2,1-2H3.
What are the key properties of 2-bromo-1-[2-methyl-6-[4-(4-methylphenoxy)phenyl]-3-pyridinyl]ethanone?
2-bromo-1-[2-methyl-6-[4-(4-methylphenoxy)phenyl]-3-pyridinyl]ethanone has a molecular weight of 396.28 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-methyl-6-[4-(4-methylphenoxy)phenyl]-3-pyridinyl]ethanone is sourced from PubChem (CID 91871576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).