ethyl 4-bromo-3-(2-methylphenoxy)but-2-enoate

C13H15BrO3 — CID 66895070

IUPACethyl 4-bromo-3-(2-methylphenoxy)but-2-enoate
SMILESCCOC(=O)C=C(CBr)Oc1ccccc1C
InChIInChI=1S/C13H15BrO3/c1-3-16-13(15)8-11(9-14)17-12-7-5-4-6-10(12)2/h4-8H,3,9H2,1-2H3
InChIKeyPVWSWBRUQOUPIE-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.22
Rot. Bonds5

About ethyl 4-bromo-3-(2-methylphenoxy)but-2-enoate

ethyl 4-bromo-3-(2-methylphenoxy)but-2-enoate (PubChem CID 66895070) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is ethyl 4-bromo-3-(2-methylphenoxy)but-2-enoate.

Molecular Properties

Compound Nameethyl 4-bromo-3-(2-methylphenoxy)but-2-enoate
PubChem CID66895070
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Nameethyl 4-bromo-3-(2-methylphenoxy)but-2-enoate
SMILESCCOC(=O)C=C(CBr)Oc1ccccc1C
InChIInChI=1S/C13H15BrO3/c1-3-16-13(15)8-11(9-14)17-12-7-5-4-6-10(12)2/h4-8H,3,9H2,1-2H3
InChIKeyPVWSWBRUQOUPIE-UHFFFAOYSA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-4-bromo-3-(2,3-dimethylphenoxy)but-2-enoate
CID 66895042
ethyl (Z)-4-bromo-3-(2-fluoro-3-methylphenoxy)but-2-enoate
CID 66895442
ethyl (Z)-4-bromo-3-(2-fluorophenoxy)but-2-enoate
CID 66895214
ethyl (E)-4-bromo-3-(2,4-difluorophenoxy)but-2-enoate
CID 121003530
ethyl (E)-4-bromo-3-(2,5-dichlorophenoxy)but-2-enoate
CID 66894821
ethyl 4-amino-3-(2-chlorophenoxy)but-2-enoate
CID 141377134
1-O-ethyl 2-O-(2-methylphenyl) oxalate
CID 6422111
ethyl (E)-4-bromo-3-(2-chloro-6-fluorophenoxy)but-2-enoate
CID 66895332
ethyl 3-(2,3-dimethylphenoxy)but-2-enoate
CID 66894790
ethyl (Z)-4-bromo-3-(2,6-difluoro-3-methoxyphenoxy)but-2-enoate
CID 66895207
ethyl (Z)-3-(2-chlorophenoxy)but-2-enoate
CID 66894720
ethyl (Z)-3-(2-fluoro-3-methylphenoxy)but-2-enoate
CID 66893493

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-3-(2-methylphenoxy)but-2-enoate?
The IUPAC name of ethyl 4-bromo-3-(2-methylphenoxy)but-2-enoate (CID 66895070) is ethyl 4-bromo-3-(2-methylphenoxy)but-2-enoate.
What is the SMILES notation for ethyl 4-bromo-3-(2-methylphenoxy)but-2-enoate?
The canonical SMILES for ethyl 4-bromo-3-(2-methylphenoxy)but-2-enoate is CCOC(=O)C=C(CBr)Oc1ccccc1C.
What is the InChIKey of ethyl 4-bromo-3-(2-methylphenoxy)but-2-enoate?
The InChIKey is PVWSWBRUQOUPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-3-16-13(15)8-11(9-14)17-12-7-5-4-6-10(12)2/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 4-bromo-3-(2-methylphenoxy)but-2-enoate?
ethyl 4-bromo-3-(2-methylphenoxy)but-2-enoate has a molecular weight of 299.16 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-3-(2-methylphenoxy)but-2-enoate is sourced from PubChem (CID 66895070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).