methyl 4-(4-bromobut-2-enoxy)benzoate

C12H13BrO3 — CID 53406810

IUPACmethyl 4-(4-bromobut-2-enoxy)benzoate
SMILESCOC(=O)c1ccc(OCC=CCBr)cc1
InChIInChI=1S/C12H13BrO3/c1-15-12(14)10-4-6-11(7-5-10)16-9-3-2-8-13/h2-7H,8-9H2,1H3
InChIKeySUVLSPCBJMPSRR-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.80
Rot. Bonds5

About methyl 4-(4-bromobut-2-enoxy)benzoate

methyl 4-(4-bromobut-2-enoxy)benzoate (PubChem CID 53406810) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is methyl 4-(4-bromobut-2-enoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-bromobut-2-enoxy)benzoate
PubChem CID53406810
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Namemethyl 4-(4-bromobut-2-enoxy)benzoate
SMILESCOC(=O)c1ccc(OCC=CCBr)cc1
InChIInChI=1S/C12H13BrO3/c1-15-12(14)10-4-6-11(7-5-10)16-9-3-2-8-13/h2-7H,8-9H2,1H3
InChIKeySUVLSPCBJMPSRR-UHFFFAOYSA-N
XLogP2.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-prop-2-enoxyphenyl)benzoate
CID 22625454
[4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-fluorophenyl)methanone
CID 19043769
N-[[4-(4-bromobut-2-enoxy)phenyl]methyl]acetamide
CID 53432096
methyl 4-(2-cyclopentylideneethoxy)benzoate
CID 57467652
4-[(Z)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid
CID 90083122
methyl 4-[4-(8-bromooctoxy)phenyl]benzoate
CID 21182253
[4-[(E)-4-bromobut-2-enoxy]phenyl]-(4-bromophenyl)methanone;(E)-1,4-dibromobut-1-ene
CID 19761058
ethyl 4-(4-bromobut-2-enoxy)benzenecarboximidate
CID 53406809
methyl 4-[[4-(5-bromopentoxy)phenyl]diazenyl]benzoate
CID 139041792
1-[(E)-4-bromobut-2-enoxy]-4-[2-[4-[(E)-4-bromobut-2-enoxy]phenyl]propan-2-yl]benzene
CID 102298902
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoic acid;methyl 4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoate
CID 161012283

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromobut-2-enoxy)benzoate?
The IUPAC name of methyl 4-(4-bromobut-2-enoxy)benzoate (CID 53406810) is methyl 4-(4-bromobut-2-enoxy)benzoate.
What is the SMILES notation for methyl 4-(4-bromobut-2-enoxy)benzoate?
The canonical SMILES for methyl 4-(4-bromobut-2-enoxy)benzoate is COC(=O)c1ccc(OCC=CCBr)cc1.
What is the InChIKey of methyl 4-(4-bromobut-2-enoxy)benzoate?
The InChIKey is SUVLSPCBJMPSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-15-12(14)10-4-6-11(7-5-10)16-9-3-2-8-13/h2-7H,8-9H2,1H3.
What are the key properties of methyl 4-(4-bromobut-2-enoxy)benzoate?
methyl 4-(4-bromobut-2-enoxy)benzoate has a molecular weight of 285.14 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromobut-2-enoxy)benzoate is sourced from PubChem (CID 53406810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).