2-(2-bromo-4-methylphenoxy)ethyl prop-2-enoate

C12H13BrO3 — CID 58160674

IUPAC2-(2-bromo-4-methylphenoxy)ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(C)cc1Br
InChIInChI=1S/C12H13BrO3/c1-3-12(14)16-7-6-15-11-5-4-9(2)8-10(11)13/h3-5,8H,1,6-7H2,2H3
InChIKeyZFUANIUOBSNNGY-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.87
Rot. Bonds5

About 2-(2-bromo-4-methylphenoxy)ethyl prop-2-enoate

2-(2-bromo-4-methylphenoxy)ethyl prop-2-enoate (PubChem CID 58160674) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)ethyl prop-2-enoate.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)ethyl prop-2-enoate
PubChem CID58160674
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name2-(2-bromo-4-methylphenoxy)ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(C)cc1Br
InChIInChI=1S/C12H13BrO3/c1-3-12(14)16-7-6-15-11-5-4-9(2)8-10(11)13/h3-5,8H,1,6-7H2,2H3
InChIKeyZFUANIUOBSNNGY-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dimethylphenoxy)ethyl prop-2-enoate
CID 58160672
2-(2-bromo-4-methylphenoxy)ethyl prop-2-enoate;(2-bromo-4-methylphenyl) prop-2-enoate;2-(2-chloro-4-methylphenoxy)ethyl prop-2-enoate;(2-chloro-4-methylphenyl) prop-2-enoate;2-(2,4-dimethylphenoxy)ethyl prop-2-enoate;(2,4-dimethylphenyl) prop-2-enoate;(2-fluoro-4-methylphenyl) prop-2-enoate;methane;(4-methylphenyl) prop-2-enoate
CID 159440070
2-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate
CID 59739112
2-bromo-4-methyl-1-propoxybenzene
CID 21057754
N-[2-(2-bromo-4-methylphenoxy)ethyl]acetamide
CID 3822965
2-[2-chloro-4-[3-chloro-4-(2-prop-2-enoyloxyethoxy)phenyl]sulfanylphenoxy]ethyl prop-2-enoate
CID 139668891
3-(2-bromo-4-methylphenoxy)propanethioamide
CID 28602618
2-(2-bromo-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid
CID 2934581
2-[3-(3-methylphenyl)phenoxy]ethyl prop-2-enoate
CID 70425725
2-(4-bromophenoxy)ethyl prop-2-enoate
CID 141115524
2-bromo-4-methyl-1-(2-propoxyethoxy)benzene
CID 106452978
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)ethyl prop-2-enoate?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)ethyl prop-2-enoate (CID 58160674) is 2-(2-bromo-4-methylphenoxy)ethyl prop-2-enoate.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)ethyl prop-2-enoate?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)ethyl prop-2-enoate is C=CC(=O)OCCOc1ccc(C)cc1Br.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)ethyl prop-2-enoate?
The InChIKey is ZFUANIUOBSNNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-3-12(14)16-7-6-15-11-5-4-9(2)8-10(11)13/h3-5,8H,1,6-7H2,2H3.
What are the key properties of 2-(2-bromo-4-methylphenoxy)ethyl prop-2-enoate?
2-(2-bromo-4-methylphenoxy)ethyl prop-2-enoate has a molecular weight of 285.14 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)ethyl prop-2-enoate is sourced from PubChem (CID 58160674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).