2-(2-bromophenyl)-4-[2-(2-methoxyethoxy)ethoxy]butanoic acid

C15H21BrO5 — CID 104565058

IUPAC2-(2-bromophenyl)-4-[2-(2-methoxyethoxy)ethoxy]butanoic acid
SMILESCOCCOCCOCCC(C(=O)O)c1ccccc1Br
InChIInChI=1S/C15H21BrO5/c1-19-8-9-21-11-10-20-7-6-13(15(17)18)12-4-2-3-5-14(12)16/h2-5,13H,6-11H2,1H3,(H,17,18)
InChIKeySXLGIJLHEDSEDJ-UHFFFAOYSA-N
MW361.23 g/mol
LogP2.69
Rot. Bonds11

About 2-(2-bromophenyl)-4-[2-(2-methoxyethoxy)ethoxy]butanoic acid

2-(2-bromophenyl)-4-[2-(2-methoxyethoxy)ethoxy]butanoic acid (PubChem CID 104565058) has the molecular formula C15H21BrO5 and a molecular weight of 361.23 g/mol. Its IUPAC name is 2-(2-bromophenyl)-4-[2-(2-methoxyethoxy)ethoxy]butanoic acid.

Molecular Properties

Compound Name2-(2-bromophenyl)-4-[2-(2-methoxyethoxy)ethoxy]butanoic acid
PubChem CID104565058
Molecular FormulaC15H21BrO5
Molecular Weight361.23 g/mol
Exact Mass360.06
IUPAC Name2-(2-bromophenyl)-4-[2-(2-methoxyethoxy)ethoxy]butanoic acid
SMILESCOCCOCCOCCC(C(=O)O)c1ccccc1Br
InChIInChI=1S/C15H21BrO5/c1-19-8-9-21-11-10-20-7-6-13(15(17)18)12-4-2-3-5-14(12)16/h2-5,13H,6-11H2,1H3,(H,17,18)
InChIKeySXLGIJLHEDSEDJ-UHFFFAOYSA-N
XLogP2.69
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromophenyl)-5,5-dimethylhexanoic acid
CID 79439814
2-(2-bromophenyl)-4-propylsulfonylbutanoic acid
CID 106727852
2-(2-bromophenyl)-4-[2-(2-methoxyethoxy)ethoxy]-N-methylbutan-1-amine
CID 104566805
(2R)-2-(2-bromophenyl)-2-(2-methoxyethylamino)acetic acid
CID 94479863
2-(2-bromophenyl)-3-(4-methoxyphenyl)propanoic acid
CID 79439722
2-(2-bromophenyl)-N-tert-butyl-4-(2-methoxyethoxy)butan-1-amine
CID 79436354
(2R)-2-(2-bromophenyl)-2-methoxyacetic acid
CID 124585261
3-(2-methoxyethoxy)-2-phenylpropanoic acid
CID 63073447
1-bromo-2-[1-bromo-3-[3-bromo-3-(2-bromophenyl)propoxy]propyl]benzene
CID 141129740
2-(2-bromophenyl)-4-(3-methoxypropoxy)-N-methylbutan-1-amine
CID 103183720
2,3-dibromo-3-(2-bromophenyl)propanoic acid
CID 5127524
(2S,3R)-2,3-dibromo-3-(2-bromophenyl)propanoic acid
CID 95858564

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-4-[2-(2-methoxyethoxy)ethoxy]butanoic acid?
The IUPAC name of 2-(2-bromophenyl)-4-[2-(2-methoxyethoxy)ethoxy]butanoic acid (CID 104565058) is 2-(2-bromophenyl)-4-[2-(2-methoxyethoxy)ethoxy]butanoic acid.
What is the SMILES notation for 2-(2-bromophenyl)-4-[2-(2-methoxyethoxy)ethoxy]butanoic acid?
The canonical SMILES for 2-(2-bromophenyl)-4-[2-(2-methoxyethoxy)ethoxy]butanoic acid is COCCOCCOCCC(C(=O)O)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-4-[2-(2-methoxyethoxy)ethoxy]butanoic acid?
The InChIKey is SXLGIJLHEDSEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO5/c1-19-8-9-21-11-10-20-7-6-13(15(17)18)12-4-2-3-5-14(12)16/h2-5,13H,6-11H2,1H3,(H,17,18).
What are the key properties of 2-(2-bromophenyl)-4-[2-(2-methoxyethoxy)ethoxy]butanoic acid?
2-(2-bromophenyl)-4-[2-(2-methoxyethoxy)ethoxy]butanoic acid has a molecular weight of 361.23 g/mol, XLogP of 2.69, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-4-[2-(2-methoxyethoxy)ethoxy]butanoic acid is sourced from PubChem (CID 104565058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).