methyl 4-(2-bromo-4-chlorophenoxy)-2-ethylbut-2-enoate

C13H14BrClO3 — CID 77100505

IUPACmethyl 4-(2-bromo-4-chlorophenoxy)-2-ethylbut-2-enoate
SMILESCCC(=CCOc1ccc(Cl)cc1Br)C(=O)OC
InChIInChI=1S/C13H14BrClO3/c1-3-9(13(16)17-2)6-7-18-12-5-4-10(15)8-11(12)14/h4-6,8H,3,7H2,1-2H3
InChIKeyLOCVWVFPUGFHBK-UHFFFAOYSA-N
MW333.61 g/mol
LogP3.99
Rot. Bonds5

About methyl 4-(2-bromo-4-chlorophenoxy)-2-ethylbut-2-enoate

methyl 4-(2-bromo-4-chlorophenoxy)-2-ethylbut-2-enoate (PubChem CID 77100505) has the molecular formula C13H14BrClO3 and a molecular weight of 333.61 g/mol. Its IUPAC name is methyl 4-(2-bromo-4-chlorophenoxy)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(2-bromo-4-chlorophenoxy)-2-ethylbut-2-enoate
PubChem CID77100505
Molecular FormulaC13H14BrClO3
Molecular Weight333.61 g/mol
Exact Mass331.98
IUPAC Namemethyl 4-(2-bromo-4-chlorophenoxy)-2-ethylbut-2-enoate
SMILESCCC(=CCOc1ccc(Cl)cc1Br)C(=O)OC
InChIInChI=1S/C13H14BrClO3/c1-3-9(13(16)17-2)6-7-18-12-5-4-10(15)8-11(12)14/h4-6,8H,3,7H2,1-2H3
InChIKeyLOCVWVFPUGFHBK-UHFFFAOYSA-N
XLogP3.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.61
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(5-chloro-2-methylphenoxy)-2-ethylbut-2-enoate
CID 77100813
methyl 4-(2,4-difluorophenoxy)-2-ethylbut-2-enoate
CID 77100526
methyl 4-(2,4-dimethylphenoxy)-2-ethylbut-2-enoate
CID 77100370
methyl 4-(4-bromo-2-chloro-6-methylphenoxy)-2-ethylbut-2-enoate
CID 77102241
(Z)-4-(2-bromo-4-chloro-5-fluorophenoxy)-2-ethylbut-2-enoic acid
CID 114042584
methyl (Z)-4-(4-bromo-3-methylphenoxy)-2-ethylbut-2-enoate
CID 83133070
methyl 4-(4-chloro-3-methylphenoxy)-2-ethylbut-2-enoate
CID 77100597
methyl (E)-2-(2-bromo-4-chlorophenoxy)-3-hydroxyprop-2-enoate
CID 70193187
methyl 4-(2,3-difluorophenoxy)-2-ethylbut-2-enoate
CID 77102358
methyl 4-[(5-chloro-3-pyridinyl)oxy]-2-ethylbut-2-enoate
CID 77101807
methyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43089216
N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-4-(2,4-dichlorophenoxy)butanehydrazide
CID 5229244

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bromo-4-chlorophenoxy)-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-(2-bromo-4-chlorophenoxy)-2-ethylbut-2-enoate (CID 77100505) is methyl 4-(2-bromo-4-chlorophenoxy)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(2-bromo-4-chlorophenoxy)-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(2-bromo-4-chlorophenoxy)-2-ethylbut-2-enoate is CCC(=CCOc1ccc(Cl)cc1Br)C(=O)OC.
What is the InChIKey of methyl 4-(2-bromo-4-chlorophenoxy)-2-ethylbut-2-enoate?
The InChIKey is LOCVWVFPUGFHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClO3/c1-3-9(13(16)17-2)6-7-18-12-5-4-10(15)8-11(12)14/h4-6,8H,3,7H2,1-2H3.
What are the key properties of methyl 4-(2-bromo-4-chlorophenoxy)-2-ethylbut-2-enoate?
methyl 4-(2-bromo-4-chlorophenoxy)-2-ethylbut-2-enoate has a molecular weight of 333.61 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromo-4-chlorophenoxy)-2-ethylbut-2-enoate is sourced from PubChem (CID 77100505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).