1-[4-bromo-2-(2-hydroxy-3-methoxypropoxy)phenyl]ethanone

C12H15BrO4 — CID 103931759

IUPAC1-[4-bromo-2-(2-hydroxy-3-methoxypropoxy)phenyl]ethanone
SMILESCOCC(O)COc1cc(Br)ccc1C(C)=O
InChIInChI=1S/C12H15BrO4/c1-8(14)11-4-3-9(13)5-12(11)17-7-10(15)6-16-2/h3-5,10,15H,6-7H2,1-2H3
InChIKeyDZSAMJCUKVMUQX-UHFFFAOYSA-N
MW303.15 g/mol
LogP2.04
Rot. Bonds6

About 1-[4-bromo-2-(2-hydroxy-3-methoxypropoxy)phenyl]ethanone

1-[4-bromo-2-(2-hydroxy-3-methoxypropoxy)phenyl]ethanone (PubChem CID 103931759) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is 1-[4-bromo-2-(2-hydroxy-3-methoxypropoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-(2-hydroxy-3-methoxypropoxy)phenyl]ethanone
PubChem CID103931759
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name1-[4-bromo-2-(2-hydroxy-3-methoxypropoxy)phenyl]ethanone
SMILESCOCC(O)COc1cc(Br)ccc1C(C)=O
InChIInChI=1S/C12H15BrO4/c1-8(14)11-4-3-9(13)5-12(11)17-7-10(15)6-16-2/h3-5,10,15H,6-7H2,1-2H3
InChIKeyDZSAMJCUKVMUQX-UHFFFAOYSA-N
XLogP2.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanone
CID 113427004
1-[5-bromo-2-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]ethanone
CID 63988848
1-[5-bromo-2-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone
CID 63931560
1-(4-bromo-2-pentoxyphenyl)ethanone
CID 82972299
1-[4-bromo-2-(3,3-dimethylbutoxy)phenyl]ethanone
CID 82971528
1-[4-bromo-2-(3-methoxy-3-methylbutoxy)phenyl]ethanone
CID 103033790
5-(2-acetyl-5-bromophenoxy)pentanamide
CID 114281647
1-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-3-methoxypropan-2-ol
CID 102947332
1-[2-(3-butoxy-2-hydroxypropoxy)-4-methoxyphenyl]ethanone
CID 107263247
1-[4-bromo-2-(4,4,4-trifluorobutoxy)phenyl]ethanone
CID 82972076
1-[4-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]ethanone
CID 102948039
2-(2-acetyl-5-bromophenoxy)-N-methyl-N-propan-2-ylacetamide
CID 103804067

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(2-hydroxy-3-methoxypropoxy)phenyl]ethanone?
The IUPAC name of 1-[4-bromo-2-(2-hydroxy-3-methoxypropoxy)phenyl]ethanone (CID 103931759) is 1-[4-bromo-2-(2-hydroxy-3-methoxypropoxy)phenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-2-(2-hydroxy-3-methoxypropoxy)phenyl]ethanone?
The canonical SMILES for 1-[4-bromo-2-(2-hydroxy-3-methoxypropoxy)phenyl]ethanone is COCC(O)COc1cc(Br)ccc1C(C)=O.
What is the InChIKey of 1-[4-bromo-2-(2-hydroxy-3-methoxypropoxy)phenyl]ethanone?
The InChIKey is DZSAMJCUKVMUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4/c1-8(14)11-4-3-9(13)5-12(11)17-7-10(15)6-16-2/h3-5,10,15H,6-7H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(2-hydroxy-3-methoxypropoxy)phenyl]ethanone?
1-[4-bromo-2-(2-hydroxy-3-methoxypropoxy)phenyl]ethanone has a molecular weight of 303.15 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(2-hydroxy-3-methoxypropoxy)phenyl]ethanone is sourced from PubChem (CID 103931759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).