methyl 2-bromo-3-(2-prop-2-enylphenoxy)propanoate

C13H15BrO3 — CID 81092362

IUPACmethyl 2-bromo-3-(2-prop-2-enylphenoxy)propanoate
SMILESC=CCc1ccccc1OCC(Br)C(=O)OC
InChIInChI=1S/C13H15BrO3/c1-3-6-10-7-4-5-8-12(10)17-9-11(14)13(15)16-2/h3-5,7-8,11H,1,6,9H2,2H3
InChIKeyQITLRUNMKXWXOS-UHFFFAOYSA-N
MW299.16 g/mol
LogP2.73
Rot. Bonds6

About methyl 2-bromo-3-(2-prop-2-enylphenoxy)propanoate

methyl 2-bromo-3-(2-prop-2-enylphenoxy)propanoate (PubChem CID 81092362) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is methyl 2-bromo-3-(2-prop-2-enylphenoxy)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(2-prop-2-enylphenoxy)propanoate
PubChem CID81092362
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Namemethyl 2-bromo-3-(2-prop-2-enylphenoxy)propanoate
SMILESC=CCc1ccccc1OCC(Br)C(=O)OC
InChIInChI=1S/C13H15BrO3/c1-3-6-10-7-4-5-8-12(10)17-9-11(14)13(15)16-2/h3-5,7-8,11H,1,6,9H2,2H3
InChIKeyQITLRUNMKXWXOS-UHFFFAOYSA-N
XLogP2.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.73
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 2-bromo-3-(2-methylsulfanylphenoxy)propanoate
CID 81091823
methyl 2-(2-prop-2-enylphenoxy)butanoate
CID 59918636
2-acetamido-3-(2-prop-2-enylphenoxy)propanoic acid
CID 65442202
methyl 4-(2-prop-2-enylphenoxy)butanoate
CID 43608103
methyl 2,2-dimethyl-3-(2-prop-2-enylphenoxy)propanoate
CID 79622880
methyl 4-[4-[4-methoxy-4-oxo-3-(2-prop-2-enylphenoxy)butyl]phenyl]-2-(2-prop-2-enylphenoxy)butanoate
CID 22954472
2-methyl-4-(2-prop-2-enylphenoxy)but-2-enoic acid
CID 77075220
2,3-dihydroxybutanedioic acid;1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 66615141
[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-dimethyl-propan-2-ylazanium
CID 6543364
N-(2-methoxyethyl)-2-(2-prop-2-enylphenoxy)acetamide
CID 2072678
1-(2-prop-2-enylphenoxy)pentan-2-one
CID 62044058
(2-prop-2-enylphenyl) acetate;dihydrobromide
CID 70043796

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(2-prop-2-enylphenoxy)propanoate?
The IUPAC name of methyl 2-bromo-3-(2-prop-2-enylphenoxy)propanoate (CID 81092362) is methyl 2-bromo-3-(2-prop-2-enylphenoxy)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(2-prop-2-enylphenoxy)propanoate?
The canonical SMILES for methyl 2-bromo-3-(2-prop-2-enylphenoxy)propanoate is C=CCc1ccccc1OCC(Br)C(=O)OC.
What is the InChIKey of methyl 2-bromo-3-(2-prop-2-enylphenoxy)propanoate?
The InChIKey is QITLRUNMKXWXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-3-6-10-7-4-5-8-12(10)17-9-11(14)13(15)16-2/h3-5,7-8,11H,1,6,9H2,2H3.
What are the key properties of methyl 2-bromo-3-(2-prop-2-enylphenoxy)propanoate?
methyl 2-bromo-3-(2-prop-2-enylphenoxy)propanoate has a molecular weight of 299.16 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(2-prop-2-enylphenoxy)propanoate is sourced from PubChem (CID 81092362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).