methyl 4-(2,5-dibromo-4-methoxyphenoxy)-2-methylbut-2-enoate

C13H14Br2O4 — CID 79416396

IUPACmethyl 4-(2,5-dibromo-4-methoxyphenoxy)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCOc1cc(Br)c(OC)cc1Br
InChIInChI=1S/C13H14Br2O4/c1-8(13(16)18-3)4-5-19-12-7-9(14)11(17-2)6-10(12)15/h4,6-7H,5H2,1-3H3
InChIKeyDHPLRYYCCTXEFZ-UHFFFAOYSA-N
MW394.06 g/mol
LogP3.72
Rot. Bonds5

About methyl 4-(2,5-dibromo-4-methoxyphenoxy)-2-methylbut-2-enoate

methyl 4-(2,5-dibromo-4-methoxyphenoxy)-2-methylbut-2-enoate (PubChem CID 79416396) has the molecular formula C13H14Br2O4 and a molecular weight of 394.06 g/mol. Its IUPAC name is methyl 4-(2,5-dibromo-4-methoxyphenoxy)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(2,5-dibromo-4-methoxyphenoxy)-2-methylbut-2-enoate
PubChem CID79416396
Molecular FormulaC13H14Br2O4
Molecular Weight394.06 g/mol
Exact Mass391.93
IUPAC Namemethyl 4-(2,5-dibromo-4-methoxyphenoxy)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCOc1cc(Br)c(OC)cc1Br
InChIInChI=1S/C13H14Br2O4/c1-8(13(16)18-3)4-5-19-12-7-9(14)11(17-2)6-10(12)15/h4,6-7H,5H2,1-3H3
InChIKeyDHPLRYYCCTXEFZ-UHFFFAOYSA-N
XLogP3.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.06
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-dibromo-4-methoxyphenoxy)-2-ethylbut-2-enoic acid
CID 79415643
2-(2,5-dibromo-4-methoxyphenoxy)acetaldehyde
CID 79404227
methyl 4-(2,4-dimethylphenoxy)-2-methylbut-2-enoate
CID 77076214
methyl (E)-4-(4-methoxy-3-nitrophenoxy)-2-methylbut-2-enoate
CID 103201508
methyl 2-methyl-4-(4-methylsulfanylphenoxy)but-2-enoate
CID 77074671
methyl 4-(3-iodophenoxy)-2-methylbut-2-enoate
CID 77074437
methyl 3-(2,5-dibromo-4-methoxyphenoxy)-2-hydroxy-2-methylpropanoate
CID 79415233
methyl 4-(2-bromo-4-chlorophenoxy)-2-ethylbut-2-enoate
CID 77100505
1,4-dibromo-2-(chloromethoxy)-5-methoxybenzene
CID 79529092
1-(2,5-dibromo-4-methoxyphenoxy)-3-phenylpropan-2-one
CID 79406329
methyl (E)-4-[4-(3-hydroxypropyl)phenoxy]-2-methylbut-2-enoate
CID 102283618
2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylethanone
CID 79403143

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-dibromo-4-methoxyphenoxy)-2-methylbut-2-enoate?
The IUPAC name of methyl 4-(2,5-dibromo-4-methoxyphenoxy)-2-methylbut-2-enoate (CID 79416396) is methyl 4-(2,5-dibromo-4-methoxyphenoxy)-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-(2,5-dibromo-4-methoxyphenoxy)-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-(2,5-dibromo-4-methoxyphenoxy)-2-methylbut-2-enoate is COC(=O)C(C)=CCOc1cc(Br)c(OC)cc1Br.
What is the InChIKey of methyl 4-(2,5-dibromo-4-methoxyphenoxy)-2-methylbut-2-enoate?
The InChIKey is DHPLRYYCCTXEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2O4/c1-8(13(16)18-3)4-5-19-12-7-9(14)11(17-2)6-10(12)15/h4,6-7H,5H2,1-3H3.
What are the key properties of methyl 4-(2,5-dibromo-4-methoxyphenoxy)-2-methylbut-2-enoate?
methyl 4-(2,5-dibromo-4-methoxyphenoxy)-2-methylbut-2-enoate has a molecular weight of 394.06 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-dibromo-4-methoxyphenoxy)-2-methylbut-2-enoate is sourced from PubChem (CID 79416396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).