1-(3-bromo-4-methoxyphenyl)-2-[3-(2-methoxyethoxy)propoxy]ethanone

C15H21BrO5 — CID 103403826

IUPAC1-(3-bromo-4-methoxyphenyl)-2-[3-(2-methoxyethoxy)propoxy]ethanone
SMILESCOCCOCCCOCC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C15H21BrO5/c1-18-8-9-20-6-3-7-21-11-14(17)12-4-5-15(19-2)13(16)10-12/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyHKXADSQVLUYXBK-UHFFFAOYSA-N
MW361.23 g/mol
LogP2.71
Rot. Bonds11

About 1-(3-bromo-4-methoxyphenyl)-2-[3-(2-methoxyethoxy)propoxy]ethanone

1-(3-bromo-4-methoxyphenyl)-2-[3-(2-methoxyethoxy)propoxy]ethanone (PubChem CID 103403826) has the molecular formula C15H21BrO5 and a molecular weight of 361.23 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-[3-(2-methoxyethoxy)propoxy]ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-[3-(2-methoxyethoxy)propoxy]ethanone
PubChem CID103403826
Molecular FormulaC15H21BrO5
Molecular Weight361.23 g/mol
Exact Mass360.06
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-[3-(2-methoxyethoxy)propoxy]ethanone
SMILESCOCCOCCCOCC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C15H21BrO5/c1-18-8-9-20-6-3-7-21-11-14(17)12-4-5-15(19-2)13(16)10-12/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyHKXADSQVLUYXBK-UHFFFAOYSA-N
XLogP2.71
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-4-methoxyphenyl)-2-[3-(2-methoxyethoxy)propoxy]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromo-4-methoxyphenyl)-2-[2-(3-methoxypropoxy)ethoxy]ethanone
CID 103178988
1-(3-bromo-4-methoxyphenyl)-2-(2-methoxyethoxy)ethanone
CID 43799010
1-(3-bromo-4-methoxyphenyl)-2-heptoxyethanone
CID 43800136
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
1-(3-bromo-4-methoxyphenyl)pentan-1-one
CID 43161744
3-methoxy-4-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408909
2-bromo-1-methoxy-4-[2-(3-methoxypropoxy)ethoxymethyl]benzene
CID 103179412
3-bromo-4-methoxy-N-(2-methoxyethoxy)benzamide
CID 79672966
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161769
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-ethylbenzoate
CID 16525161
1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970106

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-[3-(2-methoxyethoxy)propoxy]ethanone?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-[3-(2-methoxyethoxy)propoxy]ethanone (CID 103403826) is 1-(3-bromo-4-methoxyphenyl)-2-[3-(2-methoxyethoxy)propoxy]ethanone.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-[3-(2-methoxyethoxy)propoxy]ethanone?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-[3-(2-methoxyethoxy)propoxy]ethanone is COCCOCCCOCC(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-[3-(2-methoxyethoxy)propoxy]ethanone?
The InChIKey is HKXADSQVLUYXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO5/c1-18-8-9-20-6-3-7-21-11-14(17)12-4-5-15(19-2)13(16)10-12/h4-5,10H,3,6-9,11H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-[3-(2-methoxyethoxy)propoxy]ethanone?
1-(3-bromo-4-methoxyphenyl)-2-[3-(2-methoxyethoxy)propoxy]ethanone has a molecular weight of 361.23 g/mol, XLogP of 2.71, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-[3-(2-methoxyethoxy)propoxy]ethanone is sourced from PubChem (CID 103403826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).