1-(5-bromo-2-pyridinyl)-4-(3-methylphenoxy)butan-2-one

C16H16BrNO2 — CID 105128757

IUPAC1-(5-bromo-2-pyridinyl)-4-(3-methylphenoxy)butan-2-one
SMILESCc1cccc(OCCC(=O)Cc2ccc(Br)cn2)c1
InChIInChI=1S/C16H16BrNO2/c1-12-3-2-4-16(9-12)20-8-7-15(19)10-14-6-5-13(17)11-18-14/h2-6,9,11H,7-8,10H2,1H3
InChIKeyAMYBKLIJOBOIFM-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.73
Rot. Bonds6

About 1-(5-bromo-2-pyridinyl)-4-(3-methylphenoxy)butan-2-one

1-(5-bromo-2-pyridinyl)-4-(3-methylphenoxy)butan-2-one (PubChem CID 105128757) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-4-(3-methylphenoxy)butan-2-one.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-4-(3-methylphenoxy)butan-2-one
PubChem CID105128757
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name1-(5-bromo-2-pyridinyl)-4-(3-methylphenoxy)butan-2-one
SMILESCc1cccc(OCCC(=O)Cc2ccc(Br)cn2)c1
InChIInChI=1S/C16H16BrNO2/c1-12-3-2-4-16(9-12)20-8-7-15(19)10-14-6-5-13(17)11-18-14/h2-6,9,11H,7-8,10H2,1H3
InChIKeyAMYBKLIJOBOIFM-UHFFFAOYSA-N
XLogP3.73
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-methylphenoxy)-1-(4-methylphenyl)butan-2-one
CID 105078833
1-(2,6-dimethylphenyl)-4-(3-methylphenoxy)butan-2-one
CID 105123526
1-hydroxy-4-(3-methylphenoxy)butan-2-one
CID 95437359
5-bromo-N-methyl-N-[2-(3-methylphenoxy)ethyl]pyridine-2-carboxamide
CID 62954256
1-(5-bromo-2-pyridinyl)-3-phenoxypropan-2-one
CID 104798819
1-(2-bromo-5-fluorophenyl)-4-(3-methylphenoxy)butan-2-one
CID 105090148
1-(3-methoxyphenyl)-4-(3-methylphenoxy)butan-2-one
CID 105088613
1-(4-fluorophenyl)-4-(3-methylphenoxy)butan-2-one
CID 105078427
1-(3-methylphenoxy)hex-5-yn-3-one
CID 105076394
1-(3-methylphenyl)-4-phenoxybutan-2-one
CID 55023485
2-(5-bromo-2-pyridinyl)-1-(4-methyl-2-pyridinyl)ethanone
CID 104798902
4-(3-methylphenoxy)-1-propoxybutan-2-one
CID 105114891

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-4-(3-methylphenoxy)butan-2-one?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-4-(3-methylphenoxy)butan-2-one (CID 105128757) is 1-(5-bromo-2-pyridinyl)-4-(3-methylphenoxy)butan-2-one.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-4-(3-methylphenoxy)butan-2-one?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-4-(3-methylphenoxy)butan-2-one is Cc1cccc(OCCC(=O)Cc2ccc(Br)cn2)c1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-4-(3-methylphenoxy)butan-2-one?
The InChIKey is AMYBKLIJOBOIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-12-3-2-4-16(9-12)20-8-7-15(19)10-14-6-5-13(17)11-18-14/h2-6,9,11H,7-8,10H2,1H3.
What are the key properties of 1-(5-bromo-2-pyridinyl)-4-(3-methylphenoxy)butan-2-one?
1-(5-bromo-2-pyridinyl)-4-(3-methylphenoxy)butan-2-one has a molecular weight of 334.21 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-4-(3-methylphenoxy)butan-2-one is sourced from PubChem (CID 105128757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).