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

C13H17BrO3 — CID 67916649

IUPAC1-[4-[1-(3-bromopropoxy)ethyl]-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1ccc(C(C)OCCCBr)cc1O
InChIInChI=1S/C13H17BrO3/c1-9(15)12-5-4-11(8-13(12)16)10(2)17-7-3-6-14/h4-5,8,10,16H,3,6-7H2,1-2H3
InChIKeyKIOQGUSHNCNVFY-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.46
Rot. Bonds6

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

1-[4-[1-(3-bromopropoxy)ethyl]-2-hydroxyphenyl]ethanone (PubChem CID 67916649) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 1-[4-[1-(3-bromopropoxy)ethyl]-2-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(3-bromopropoxy)ethyl]-2-hydroxyphenyl]ethanone
PubChem CID67916649
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name1-[4-[1-(3-bromopropoxy)ethyl]-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1ccc(C(C)OCCCBr)cc1O
InChIInChI=1S/C13H17BrO3/c1-9(15)12-5-4-11(8-13(12)16)10(2)17-7-3-6-14/h4-5,8,10,16H,3,6-7H2,1-2H3
InChIKeyKIOQGUSHNCNVFY-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
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-[1-(3-bromopropoxy)ethyl]-2-hydroxyphenyl]ethanone?
The IUPAC name of 1-[4-[1-(3-bromopropoxy)ethyl]-2-hydroxyphenyl]ethanone (CID 67916649) is 1-[4-[1-(3-bromopropoxy)ethyl]-2-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[1-(3-bromopropoxy)ethyl]-2-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[4-[1-(3-bromopropoxy)ethyl]-2-hydroxyphenyl]ethanone is CC(=O)c1ccc(C(C)OCCCBr)cc1O.
What is the InChIKey of 1-[4-[1-(3-bromopropoxy)ethyl]-2-hydroxyphenyl]ethanone?
The InChIKey is KIOQGUSHNCNVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-9(15)12-5-4-11(8-13(12)16)10(2)17-7-3-6-14/h4-5,8,10,16H,3,6-7H2,1-2H3.
What are the key properties of 1-[4-[1-(3-bromopropoxy)ethyl]-2-hydroxyphenyl]ethanone?
1-[4-[1-(3-bromopropoxy)ethyl]-2-hydroxyphenyl]ethanone has a molecular weight of 301.18 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3-bromopropoxy)ethyl]-2-hydroxyphenyl]ethanone is sourced from PubChem (CID 67916649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).