methyl 2-(2,4,6-tribromophenoxy)pent-2-enoate

C12H11Br3O3 — CID 174815587

IUPACmethyl 2-(2,4,6-tribromophenoxy)pent-2-enoate
SMILESCCC=C(Oc1c(Br)cc(Br)cc1Br)C(=O)OC
InChIInChI=1S/C12H11Br3O3/c1-3-4-10(12(16)17-2)18-11-8(14)5-7(13)6-9(11)15/h4-6H,3H2,1-2H3
InChIKeyNUMWIUWXCOWJES-UHFFFAOYSA-N
MW442.93 g/mol
LogP4.82
Rot. Bonds4

About methyl 2-(2,4,6-tribromophenoxy)pent-2-enoate

methyl 2-(2,4,6-tribromophenoxy)pent-2-enoate (PubChem CID 174815587) has the molecular formula C12H11Br3O3 and a molecular weight of 442.93 g/mol. Its IUPAC name is methyl 2-(2,4,6-tribromophenoxy)pent-2-enoate.

Molecular Properties

Compound Namemethyl 2-(2,4,6-tribromophenoxy)pent-2-enoate
PubChem CID174815587
Molecular FormulaC12H11Br3O3
Molecular Weight442.93 g/mol
Exact Mass439.83
IUPAC Namemethyl 2-(2,4,6-tribromophenoxy)pent-2-enoate
SMILESCCC=C(Oc1c(Br)cc(Br)cc1Br)C(=O)OC
InChIInChI=1S/C12H11Br3O3/c1-3-4-10(12(16)17-2)18-11-8(14)5-7(13)6-9(11)15/h4-6H,3H2,1-2H3
InChIKeyNUMWIUWXCOWJES-UHFFFAOYSA-N
XLogP4.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-tribromophenyl) propanoate
CID 3018659
(2,4,6-tribromophenyl) 3,5-dibromobenzoate
CID 19911714
(2,4,6-tribromophenyl) 2,2-dichloroacetate
CID 14365696
(E)-2-(2,3,4,5,6-pentabromophenoxy)pent-2-enoic acid
CID 87805281
methyl 3-(2,4,6-tribromophenoxy)propanoate
CID 29005554
methyl 3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoate
CID 76724920
methyl 4-(2,4,6-tribromophenoxy)butanoate
CID 43378196
methyl (E,2E)-3-[(5-bromo-1-benzofuran-3-yl)methoxy]-2-propylidenehex-3-enoate
CID 156725463
methyl 4-(4-bromo-2-chloro-6-methylphenoxy)-2-ethylbut-2-enoate
CID 77102241
ethane;methyl 3-bromo-5-[(Z)-1-methylsulfanylbut-1-enyl]benzoate
CID 171646448
methyl (E)-4-(2,4-dibromoanilino)-2-methylbut-2-enoate
CID 103247272
1,3,5-tribromo-2-[1-(2,4,6-tribromophenoxy)ethenoxy]benzene
CID 138377093

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4,6-tribromophenoxy)pent-2-enoate?
The IUPAC name of methyl 2-(2,4,6-tribromophenoxy)pent-2-enoate (CID 174815587) is methyl 2-(2,4,6-tribromophenoxy)pent-2-enoate.
What is the SMILES notation for methyl 2-(2,4,6-tribromophenoxy)pent-2-enoate?
The canonical SMILES for methyl 2-(2,4,6-tribromophenoxy)pent-2-enoate is CCC=C(Oc1c(Br)cc(Br)cc1Br)C(=O)OC.
What is the InChIKey of methyl 2-(2,4,6-tribromophenoxy)pent-2-enoate?
The InChIKey is NUMWIUWXCOWJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br3O3/c1-3-4-10(12(16)17-2)18-11-8(14)5-7(13)6-9(11)15/h4-6H,3H2,1-2H3.
What are the key properties of methyl 2-(2,4,6-tribromophenoxy)pent-2-enoate?
methyl 2-(2,4,6-tribromophenoxy)pent-2-enoate has a molecular weight of 442.93 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4,6-tribromophenoxy)pent-2-enoate is sourced from PubChem (CID 174815587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).