[3-(4-hydroxybutyl)phenyl]methyl 2-bromoacetate

C13H17BrO3 — CID 87214658

IUPAC[3-(4-hydroxybutyl)phenyl]methyl 2-bromoacetate
SMILESO=C(CBr)OCc1cccc(CCCCO)c1
InChIInChI=1S/C13H17BrO3/c14-9-13(16)17-10-12-6-3-5-11(8-12)4-1-2-7-15/h3,5-6,8,15H,1-2,4,7,9-10H2
InChIKeyXDQMQZGKUOKVNE-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.44
Rot. Bonds7

About [3-(4-hydroxybutyl)phenyl]methyl 2-bromoacetate

[3-(4-hydroxybutyl)phenyl]methyl 2-bromoacetate (PubChem CID 87214658) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is [3-(4-hydroxybutyl)phenyl]methyl 2-bromoacetate.

Molecular Properties

Compound Name[3-(4-hydroxybutyl)phenyl]methyl 2-bromoacetate
PubChem CID87214658
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name[3-(4-hydroxybutyl)phenyl]methyl 2-bromoacetate
SMILESO=C(CBr)OCc1cccc(CCCCO)c1
InChIInChI=1S/C13H17BrO3/c14-9-13(16)17-10-12-6-3-5-11(8-12)4-1-2-7-15/h3,5-6,8,15H,1-2,4,7,9-10H2
InChIKeyXDQMQZGKUOKVNE-UHFFFAOYSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-(4-hydroxybutyl)phenyl]methyl 2-bromoacetate 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

3-(4-hydroxybutyl)phenol
CID 19991537
3-[3-(bromomethyl)phenyl]propan-1-ol
CID 139754880
3-[3-(methoxymethyl)phenyl]propan-1-ol
CID 117278462
6-[3-(6-hydroxyhexyl)phenyl]hexyl prop-2-enoate
CID 89073143
benzyl 5-hydroxypentanoate
CID 19788674
methyl 3-(4-hydroxybutyl)benzoate
CID 25172820
3-[3-(3-aminopropyl)phenyl]propan-1-ol
CID 42610454
bis[(3-bromophenyl)methyl] pentanedioate
CID 91708477
28-[3-(28-amino-28-oxooctacosyl)phenyl]octacosanamide
CID 139913046
4-[(2-bromoacetyl)oxymethyl]benzoate
CID 154609513
methyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate
CID 10043723
[3-(hydroxymethyl)phenyl]methyl hydrogen carbonate
CID 118200073

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxybutyl)phenyl]methyl 2-bromoacetate?
The IUPAC name of [3-(4-hydroxybutyl)phenyl]methyl 2-bromoacetate (CID 87214658) is [3-(4-hydroxybutyl)phenyl]methyl 2-bromoacetate.
What is the SMILES notation for [3-(4-hydroxybutyl)phenyl]methyl 2-bromoacetate?
The canonical SMILES for [3-(4-hydroxybutyl)phenyl]methyl 2-bromoacetate is O=C(CBr)OCc1cccc(CCCCO)c1.
What is the InChIKey of [3-(4-hydroxybutyl)phenyl]methyl 2-bromoacetate?
The InChIKey is XDQMQZGKUOKVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c14-9-13(16)17-10-12-6-3-5-11(8-12)4-1-2-7-15/h3,5-6,8,15H,1-2,4,7,9-10H2.
What are the key properties of [3-(4-hydroxybutyl)phenyl]methyl 2-bromoacetate?
[3-(4-hydroxybutyl)phenyl]methyl 2-bromoacetate has a molecular weight of 301.18 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hydroxybutyl)phenyl]methyl 2-bromoacetate is sourced from PubChem (CID 87214658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).