1-[2-(3-bromo-2-hydroxypropoxy)-5-(propoxymethyl)phenyl]ethanone

C15H21BrO4 — CID 11759723

IUPAC1-[2-(3-bromo-2-hydroxypropoxy)-5-(propoxymethyl)phenyl]ethanone
SMILESCCCOCc1ccc(OCC(O)CBr)c(C(C)=O)c1
InChIInChI=1S/C15H21BrO4/c1-3-6-19-9-12-4-5-15(14(7-12)11(2)17)20-10-13(18)8-16/h4-5,7,13,18H,3,6,8-10H2,1-2H3
InChIKeyLYKHSPKPVVMRPZ-UHFFFAOYSA-N
MW345.23 g/mol
LogP2.95
Rot. Bonds9

About 1-[2-(3-bromo-2-hydroxypropoxy)-5-(propoxymethyl)phenyl]ethanone

1-[2-(3-bromo-2-hydroxypropoxy)-5-(propoxymethyl)phenyl]ethanone (PubChem CID 11759723) has the molecular formula C15H21BrO4 and a molecular weight of 345.23 g/mol. Its IUPAC name is 1-[2-(3-bromo-2-hydroxypropoxy)-5-(propoxymethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-(3-bromo-2-hydroxypropoxy)-5-(propoxymethyl)phenyl]ethanone
PubChem CID11759723
Molecular FormulaC15H21BrO4
Molecular Weight345.23 g/mol
Exact Mass344.06
IUPAC Name1-[2-(3-bromo-2-hydroxypropoxy)-5-(propoxymethyl)phenyl]ethanone
SMILESCCCOCc1ccc(OCC(O)CBr)c(C(C)=O)c1
InChIInChI=1S/C15H21BrO4/c1-3-6-19-9-12-4-5-15(14(7-12)11(2)17)20-10-13(18)8-16/h4-5,7,13,18H,3,6,8-10H2,1-2H3
InChIKeyLYKHSPKPVVMRPZ-UHFFFAOYSA-N
XLogP2.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-5-(propoxymethyl)phenyl]ethanone
CID 11114434
1-[2-[(2R)-3-bromo-2-hydroxypropoxy]-5-nitrophenyl]ethanone
CID 11427119
1-[5-bromo-2-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone
CID 63931560
2-methoxy-5-(2-propoxyethoxymethyl)benzoic acid
CID 65339096
1-[5-bromo-2-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]ethanone
CID 63988848
1-[5-bromo-2-[2-(bromomethyl)butoxy]phenyl]ethanone
CID 64995105
1-[2-[2-(bromomethyl)pentoxy]-5-chlorophenyl]ethanone
CID 65011343
1-[2-(3-butoxy-2-hydroxypropoxy)-4-methoxyphenyl]ethanone
CID 107263247
1-(5-methylsulfanyl-2-propoxyphenyl)ethanone
CID 70152546
1-[2-(3-chloro-2-hydroxypropoxy)-5-fluorophenyl]ethanone
CID 112560860
1-[2-(2-hydroxy-3-propan-2-yloxypropoxy)-5-methylphenyl]ethanone
CID 63988643
1-[2-(3-amino-2-hydroxypropoxy)-5-propan-2-ylphenyl]ethanone
CID 10377479

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-2-hydroxypropoxy)-5-(propoxymethyl)phenyl]ethanone?
The IUPAC name of 1-[2-(3-bromo-2-hydroxypropoxy)-5-(propoxymethyl)phenyl]ethanone (CID 11759723) is 1-[2-(3-bromo-2-hydroxypropoxy)-5-(propoxymethyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-(3-bromo-2-hydroxypropoxy)-5-(propoxymethyl)phenyl]ethanone?
The canonical SMILES for 1-[2-(3-bromo-2-hydroxypropoxy)-5-(propoxymethyl)phenyl]ethanone is CCCOCc1ccc(OCC(O)CBr)c(C(C)=O)c1.
What is the InChIKey of 1-[2-(3-bromo-2-hydroxypropoxy)-5-(propoxymethyl)phenyl]ethanone?
The InChIKey is LYKHSPKPVVMRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO4/c1-3-6-19-9-12-4-5-15(14(7-12)11(2)17)20-10-13(18)8-16/h4-5,7,13,18H,3,6,8-10H2,1-2H3.
What are the key properties of 1-[2-(3-bromo-2-hydroxypropoxy)-5-(propoxymethyl)phenyl]ethanone?
1-[2-(3-bromo-2-hydroxypropoxy)-5-(propoxymethyl)phenyl]ethanone has a molecular weight of 345.23 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-2-hydroxypropoxy)-5-(propoxymethyl)phenyl]ethanone is sourced from PubChem (CID 11759723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).