1-[5-bromo-2-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]ethanone

C14H19BrO4 — CID 63988848

IUPAC1-[5-bromo-2-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1OCC(O)COC(C)C
InChIInChI=1S/C14H19BrO4/c1-9(2)18-7-12(17)8-19-14-5-4-11(15)6-13(14)10(3)16/h4-6,9,12,17H,7-8H2,1-3H3
InChIKeyGLODBYVNWHQUQR-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.82
Rot. Bonds7

About 1-[5-bromo-2-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]ethanone

1-[5-bromo-2-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]ethanone (PubChem CID 63988848) has the molecular formula C14H19BrO4 and a molecular weight of 331.21 g/mol. Its IUPAC name is 1-[5-bromo-2-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]ethanone
PubChem CID63988848
Molecular FormulaC14H19BrO4
Molecular Weight331.21 g/mol
Exact Mass330.05
IUPAC Name1-[5-bromo-2-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]ethanone
SMILESCC(=O)c1cc(Br)ccc1OCC(O)COC(C)C
InChIInChI=1S/C14H19BrO4/c1-9(2)18-7-12(17)8-19-14-5-4-11(15)6-13(14)10(3)16/h4-6,9,12,17H,7-8H2,1-3H3
InChIKeyGLODBYVNWHQUQR-UHFFFAOYSA-N
XLogP2.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-bromo-2-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone
CID 63931560
1-[2-(2-hydroxy-3-propan-2-yloxypropoxy)-5-methylphenyl]ethanone
CID 63988643
1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-propan-2-yloxypropan-2-ol
CID 63987177
1-[4-bromo-2-(2-hydroxy-3-methoxypropoxy)phenyl]ethanone
CID 103931759
1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)-3-methylphenyl]ethanone
CID 112705150
1-[5-bromo-2-[2-(bromomethyl)butoxy]phenyl]ethanone
CID 64995105
1-(5-bromo-2-propan-2-yloxyphenyl)ethanone
CID 60643994
1-[5-bromo-2-(2-ethylhexoxy)phenyl]ethanone
CID 63530428
1-[4-bromo-2-(propylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol
CID 63989658
1-[5-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethanone
CID 61059118
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
1-[2-(3-amino-2-hydroxypropoxy)-5-propan-2-ylphenyl]ethanone
CID 10377479

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]ethanone?
The IUPAC name of 1-[5-bromo-2-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]ethanone (CID 63988848) is 1-[5-bromo-2-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]ethanone?
The canonical SMILES for 1-[5-bromo-2-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]ethanone is CC(=O)c1cc(Br)ccc1OCC(O)COC(C)C.
What is the InChIKey of 1-[5-bromo-2-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]ethanone?
The InChIKey is GLODBYVNWHQUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO4/c1-9(2)18-7-12(17)8-19-14-5-4-11(15)6-13(14)10(3)16/h4-6,9,12,17H,7-8H2,1-3H3.
What are the key properties of 1-[5-bromo-2-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]ethanone?
1-[5-bromo-2-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]ethanone has a molecular weight of 331.21 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]ethanone is sourced from PubChem (CID 63988848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).