1-[3-(4-bromobut-1-ynyl)-4-methoxyphenyl]ethanone

C13H13BrO2 — CID 170466623

IUPAC1-[3-(4-bromobut-1-ynyl)-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1C#CCCBr
InChIInChI=1S/C13H13BrO2/c1-10(15)11-6-7-13(16-2)12(9-11)5-3-4-8-14/h6-7,9H,4,8H2,1-2H3
InChIKeyZJCROFMYBCZCJJ-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.03
Rot. Bonds3

About 1-[3-(4-bromobut-1-ynyl)-4-methoxyphenyl]ethanone

1-[3-(4-bromobut-1-ynyl)-4-methoxyphenyl]ethanone (PubChem CID 170466623) has the molecular formula C13H13BrO2 and a molecular weight of 281.15 g/mol. Its IUPAC name is 1-[3-(4-bromobut-1-ynyl)-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(4-bromobut-1-ynyl)-4-methoxyphenyl]ethanone
PubChem CID170466623
Molecular FormulaC13H13BrO2
Molecular Weight281.15 g/mol
Exact Mass280.01
IUPAC Name1-[3-(4-bromobut-1-ynyl)-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1C#CCCBr
InChIInChI=1S/C13H13BrO2/c1-10(15)11-6-7-13(16-2)12(9-11)5-3-4-8-14/h6-7,9H,4,8H2,1-2H3
InChIKeyZJCROFMYBCZCJJ-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-bromobut-1-ynyl)-3-nitrophenyl]ethanone
CID 170466996
1,2-bis(4-bromobut-1-ynyl)-4,5-dimethoxybenzene
CID 170457270
methyl 4-[2-[2-(4-bromobut-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 170457256
3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61034076
2-(4-bromobut-1-ynyl)-6-methoxybenzoic acid
CID 170466678
methyl 4-methoxy-3-(3-sulfanylprop-1-ynyl)benzoate
CID 169487411
[3-(4-hydroxybut-1-ynyl)-4-methoxyphenyl]-pyrrolidin-1-ylmethanone
CID 61033948
N-butan-2-yl-3-(4-hydroxybut-1-ynyl)-4-methoxy-N-methylbenzamide
CID 61034218
N-(2-amino-2-oxoethyl)-3-(4-hydroxybut-1-ynyl)-4-methoxybenzamide
CID 61034072
3-(4-hydroxybut-1-ynyl)-N-(1-hydroxypropan-2-yl)-4-methoxy-N-methylbenzamide
CID 104553597
methyl 4-(4-bromobut-1-ynyl)-3-fluorobenzoate
CID 170466613
4-(4-bromobut-1-ynyl)-3-methylbenzoic acid
CID 170466371

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromobut-1-ynyl)-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-(4-bromobut-1-ynyl)-4-methoxyphenyl]ethanone (CID 170466623) is 1-[3-(4-bromobut-1-ynyl)-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-(4-bromobut-1-ynyl)-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-(4-bromobut-1-ynyl)-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1C#CCCBr.
What is the InChIKey of 1-[3-(4-bromobut-1-ynyl)-4-methoxyphenyl]ethanone?
The InChIKey is ZJCROFMYBCZCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO2/c1-10(15)11-6-7-13(16-2)12(9-11)5-3-4-8-14/h6-7,9H,4,8H2,1-2H3.
What are the key properties of 1-[3-(4-bromobut-1-ynyl)-4-methoxyphenyl]ethanone?
1-[3-(4-bromobut-1-ynyl)-4-methoxyphenyl]ethanone has a molecular weight of 281.15 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromobut-1-ynyl)-4-methoxyphenyl]ethanone is sourced from PubChem (CID 170466623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).