1-[4-(3-bromopropoxy)-5-ethyl-2-hydroxyphenyl]ethanone

C13H17BrO3 — CID 14820100

IUPAC1-[4-(3-bromopropoxy)-5-ethyl-2-hydroxyphenyl]ethanone
SMILESCCc1cc(C(C)=O)c(O)cc1OCCCBr
InChIInChI=1S/C13H17BrO3/c1-3-10-7-11(9(2)15)12(16)8-13(10)17-6-4-5-14/h7-8,16H,3-6H2,1-2H3
InChIKeyJCLQLSBQAJCSPI-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.32
Rot. Bonds6

About 1-[4-(3-bromopropoxy)-5-ethyl-2-hydroxyphenyl]ethanone

1-[4-(3-bromopropoxy)-5-ethyl-2-hydroxyphenyl]ethanone (PubChem CID 14820100) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 1-[4-(3-bromopropoxy)-5-ethyl-2-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-bromopropoxy)-5-ethyl-2-hydroxyphenyl]ethanone
PubChem CID14820100
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name1-[4-(3-bromopropoxy)-5-ethyl-2-hydroxyphenyl]ethanone
SMILESCCc1cc(C(C)=O)c(O)cc1OCCCBr
InChIInChI=1S/C13H17BrO3/c1-3-10-7-11(9(2)15)12(16)8-13(10)17-6-4-5-14/h7-8,16H,3-6H2,1-2H3
InChIKeyJCLQLSBQAJCSPI-UHFFFAOYSA-N
XLogP3.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromopropoxy)-5-ethyl-2-hydroxyphenyl]ethanone?
The IUPAC name of 1-[4-(3-bromopropoxy)-5-ethyl-2-hydroxyphenyl]ethanone (CID 14820100) is 1-[4-(3-bromopropoxy)-5-ethyl-2-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[4-(3-bromopropoxy)-5-ethyl-2-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[4-(3-bromopropoxy)-5-ethyl-2-hydroxyphenyl]ethanone is CCc1cc(C(C)=O)c(O)cc1OCCCBr.
What is the InChIKey of 1-[4-(3-bromopropoxy)-5-ethyl-2-hydroxyphenyl]ethanone?
The InChIKey is JCLQLSBQAJCSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-3-10-7-11(9(2)15)12(16)8-13(10)17-6-4-5-14/h7-8,16H,3-6H2,1-2H3.
What are the key properties of 1-[4-(3-bromopropoxy)-5-ethyl-2-hydroxyphenyl]ethanone?
1-[4-(3-bromopropoxy)-5-ethyl-2-hydroxyphenyl]ethanone has a molecular weight of 301.18 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromopropoxy)-5-ethyl-2-hydroxyphenyl]ethanone is sourced from PubChem (CID 14820100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).