2-[(4-bromophenyl)methyl]-4-(2-hydroxyethoxy)butanoic acid

C13H17BrO4 — CID 79418950

IUPAC2-[(4-bromophenyl)methyl]-4-(2-hydroxyethoxy)butanoic acid
SMILESO=C(O)C(CCOCCO)Cc1ccc(Br)cc1
InChIInChI=1S/C13H17BrO4/c14-12-3-1-10(2-4-12)9-11(13(16)17)5-7-18-8-6-15/h1-4,11,15H,5-9H2,(H,16,17)
InChIKeyAEABTLYNLLOZRJ-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.09
Rot. Bonds8

About 2-[(4-bromophenyl)methyl]-4-(2-hydroxyethoxy)butanoic acid

2-[(4-bromophenyl)methyl]-4-(2-hydroxyethoxy)butanoic acid (PubChem CID 79418950) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-4-(2-hydroxyethoxy)butanoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-4-(2-hydroxyethoxy)butanoic acid
PubChem CID79418950
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Name2-[(4-bromophenyl)methyl]-4-(2-hydroxyethoxy)butanoic acid
SMILESO=C(O)C(CCOCCO)Cc1ccc(Br)cc1
InChIInChI=1S/C13H17BrO4/c14-12-3-1-10(2-4-12)9-11(13(16)17)5-7-18-8-6-15/h1-4,11,15H,5-9H2,(H,16,17)
InChIKeyAEABTLYNLLOZRJ-UHFFFAOYSA-N
XLogP2.09
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-bromophenyl)methyl]-4-(2-hydroxyethoxy)butanoic acid 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

2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid
CID 103181430
2-[(4-bromophenyl)methyl]-3-sulfanylpropanoic acid
CID 15673442
2-[(4-bromophenyl)methyl]-6-methoxyhexanoic acid
CID 104648514
2-benzyl-4-propoxybutanoic acid
CID 106454836
2-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butanoic acid
CID 61484221
2-[(4-methoxyphenyl)methyl]-4-propoxybutanoic acid
CID 106454843
2-[(4-bromophenyl)methyl]-4-pyridin-4-ylbutanoic acid
CID 79418139
2-[(4-bromophenyl)methyl]-4-propan-2-ylsulfonylbutanoic acid
CID 106727733
2-[(4-fluorophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid
CID 103181428
2-[(4-bromophenyl)methyl]-4,4,4-trifluorobutanoic acid
CID 79418227
2-[(4-fluorophenyl)methyl]-4-hydroxybutanoic acid
CID 79418299
2-[(4-bromophenyl)methyl]-5-ethyl-4-oxoheptanoic acid
CID 74223550

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-4-(2-hydroxyethoxy)butanoic acid?
The IUPAC name of 2-[(4-bromophenyl)methyl]-4-(2-hydroxyethoxy)butanoic acid (CID 79418950) is 2-[(4-bromophenyl)methyl]-4-(2-hydroxyethoxy)butanoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-4-(2-hydroxyethoxy)butanoic acid?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-4-(2-hydroxyethoxy)butanoic acid is O=C(O)C(CCOCCO)Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-4-(2-hydroxyethoxy)butanoic acid?
The InChIKey is AEABTLYNLLOZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4/c14-12-3-1-10(2-4-12)9-11(13(16)17)5-7-18-8-6-15/h1-4,11,15H,5-9H2,(H,16,17).
What are the key properties of 2-[(4-bromophenyl)methyl]-4-(2-hydroxyethoxy)butanoic acid?
2-[(4-bromophenyl)methyl]-4-(2-hydroxyethoxy)butanoic acid has a molecular weight of 317.18 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-4-(2-hydroxyethoxy)butanoic acid is sourced from PubChem (CID 79418950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).