[3-(2,3-dibromophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate

C13H14Br2O4 — CID 139844486

IUPAC[3-(2,3-dibromophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1cccc(Br)c1Br
InChIInChI=1S/C13H14Br2O4/c1-8(2)13(17)19-7-9(16)6-18-11-5-3-4-10(14)12(11)15/h3-5,9,16H,1,6-7H2,2H3
InChIKeyTUVQHERZICKJJX-UHFFFAOYSA-N
MW394.06 g/mol
LogP3.07
Rot. Bonds6

About [3-(2,3-dibromophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate

[3-(2,3-dibromophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate (PubChem CID 139844486) has the molecular formula C13H14Br2O4 and a molecular weight of 394.06 g/mol. Its IUPAC name is [3-(2,3-dibromophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(2,3-dibromophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
PubChem CID139844486
Molecular FormulaC13H14Br2O4
Molecular Weight394.06 g/mol
Exact Mass391.93
IUPAC Name[3-(2,3-dibromophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1cccc(Br)c1Br
InChIInChI=1S/C13H14Br2O4/c1-8(2)13(17)19-7-9(16)6-18-11-5-3-4-10(14)12(11)15/h3-5,9,16H,1,6-7H2,2H3
InChIKeyTUVQHERZICKJJX-UHFFFAOYSA-N
XLogP3.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.06
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxy-3-(2-iodophenoxy)propyl] 2-methylprop-2-enoate
CID 171726363
[3-(2,6-diiodophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 171726401
[2-hydroxy-3-(2,3,4,5,6-pentamethylphenoxy)propyl] 2-methylprop-2-enoate
CID 139694304
[3-[4-(dibromomethyl)phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70468740
[2-hydroxy-3-(2,3,5-triiodophenoxy)propyl] 2-methylprop-2-enoate
CID 156533989
[2-hydroxy-3-[3-(trifluoromethoxy)phenoxy]propyl] 2-methylprop-2-enoate
CID 177277226
[3-(3,5-dimethylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 59609188
[3-(3,4-dichlorophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70628472
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4,6-diacetylbenzene-1,3-dicarboxylate
CID 134575101
(1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate
CID 160914554
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348

Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dibromophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(2,3-dibromophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate (CID 139844486) is [3-(2,3-dibromophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(2,3-dibromophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(2,3-dibromophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COc1cccc(Br)c1Br.
What is the InChIKey of [3-(2,3-dibromophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate?
The InChIKey is TUVQHERZICKJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2O4/c1-8(2)13(17)19-7-9(16)6-18-11-5-3-4-10(14)12(11)15/h3-5,9,16H,1,6-7H2,2H3.
What are the key properties of [3-(2,3-dibromophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate?
[3-(2,3-dibromophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate has a molecular weight of 394.06 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dibromophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 139844486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).