butyl 2-(2-bromo-4-methoxyphenoxy)acetate

C13H17BrO4 — CID 113443363

IUPACbutyl 2-(2-bromo-4-methoxyphenoxy)acetate
SMILESCCCCOC(=O)COc1ccc(OC)cc1Br
InChIInChI=1S/C13H17BrO4/c1-3-4-7-17-13(15)9-18-12-6-5-10(16-2)8-11(12)14/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyVTOXRIHZJUPHRN-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.18
Rot. Bonds7

About butyl 2-(2-bromo-4-methoxyphenoxy)acetate

butyl 2-(2-bromo-4-methoxyphenoxy)acetate (PubChem CID 113443363) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is butyl 2-(2-bromo-4-methoxyphenoxy)acetate.

Molecular Properties

Compound Namebutyl 2-(2-bromo-4-methoxyphenoxy)acetate
PubChem CID113443363
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Namebutyl 2-(2-bromo-4-methoxyphenoxy)acetate
SMILESCCCCOC(=O)COc1ccc(OC)cc1Br
InChIInChI=1S/C13H17BrO4/c1-3-4-7-17-13(15)9-18-12-6-5-10(16-2)8-11(12)14/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyVTOXRIHZJUPHRN-UHFFFAOYSA-N
XLogP3.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.18
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

butyl 2-(2-bromo-4-methylphenoxy)acetate
CID 54940989
butyl 2-(2-amino-4-bromophenoxy)acetate
CID 65429791
butyl 2-(2-methoxyphenoxy)acetate
CID 54941635
propyl 2-(2-bromo-4-fluorophenoxy)acetate
CID 78907900
butyl 2-(2,4-dichlorophenoxy)acetate
CID 7206
2-(2-bromo-4-methoxyphenoxy)acetohydrazide
CID 3936634
dodecyl 11-[2-(11-dodecoxy-11-oxoundecoxy)-4-methoxyphenoxy]undecanoate
CID 58828272
2-butoxy-5-methoxybenzoic acid
CID 43213162
butyl 2-[4-(hydroxymethyl)phenoxy]acetate
CID 54941444
4-(2-bromo-4-methoxyphenoxy)butan-2-one
CID 104708081
butyl 2-(2-ethoxyphenoxy)acetate
CID 54941442
hexadecyl 2-(2,4-dichlorophenoxy)acetate
CID 154124758

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-bromo-4-methoxyphenoxy)acetate?
The IUPAC name of butyl 2-(2-bromo-4-methoxyphenoxy)acetate (CID 113443363) is butyl 2-(2-bromo-4-methoxyphenoxy)acetate.
What is the SMILES notation for butyl 2-(2-bromo-4-methoxyphenoxy)acetate?
The canonical SMILES for butyl 2-(2-bromo-4-methoxyphenoxy)acetate is CCCCOC(=O)COc1ccc(OC)cc1Br.
What is the InChIKey of butyl 2-(2-bromo-4-methoxyphenoxy)acetate?
The InChIKey is VTOXRIHZJUPHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4/c1-3-4-7-17-13(15)9-18-12-6-5-10(16-2)8-11(12)14/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of butyl 2-(2-bromo-4-methoxyphenoxy)acetate?
butyl 2-(2-bromo-4-methoxyphenoxy)acetate has a molecular weight of 317.18 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-bromo-4-methoxyphenoxy)acetate is sourced from PubChem (CID 113443363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).