1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanone

C13H17BrO4 — CID 113427004

IUPAC1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanone
SMILESCOCCOCCOc1cc(Br)ccc1C(C)=O
InChIInChI=1S/C13H17BrO4/c1-10(15)12-4-3-11(14)9-13(12)18-8-7-17-6-5-16-2/h3-4,9H,5-8H2,1-2H3
InChIKeyXZFQOFJOWMVTHH-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.69
Rot. Bonds8

About 1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanone

1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanone (PubChem CID 113427004) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is 1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanone
PubChem CID113427004
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Name1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanone
SMILESCOCCOCCOc1cc(Br)ccc1C(C)=O
InChIInChI=1S/C13H17BrO4/c1-10(15)12-4-3-11(14)9-13(12)18-8-7-17-6-5-16-2/h3-4,9H,5-8H2,1-2H3
InChIKeyXZFQOFJOWMVTHH-UHFFFAOYSA-N
XLogP2.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2-pentoxyphenyl)ethanone
CID 82972299
1-[4-bromo-2-(2-hydroxy-3-methoxypropoxy)phenyl]ethanone
CID 103931759
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-[4-bromo-2-(4,4,4-trifluorobutoxy)phenyl]ethanone
CID 82972076
4-bromo-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177666
1-[4-bromo-2-(4-bromophenoxy)phenyl]ethanone
CID 82966599
1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanol
CID 102948286
1-[5-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethanone
CID 61059118
1-[4-bromo-2-[(5-bromo-2-methoxyphenyl)methoxy]phenyl]ethanone
CID 102948039
1-[4-bromo-2-(2-piperidin-1-ylethoxy)phenyl]ethanone
CID 82971448

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanone?
The IUPAC name of 1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanone (CID 113427004) is 1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanone is COCCOCCOc1cc(Br)ccc1C(C)=O.
What is the InChIKey of 1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanone?
The InChIKey is XZFQOFJOWMVTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4/c1-10(15)12-4-3-11(14)9-13(12)18-8-7-17-6-5-16-2/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanone?
1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanone has a molecular weight of 317.18 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanone is sourced from PubChem (CID 113427004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).