[3-(2,6-diiodophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate

C13H14I2O4 — CID 171726401

IUPAC[3-(2,6-diiodophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1c(I)cccc1I
InChIInChI=1S/C13H14I2O4/c1-8(2)13(17)19-7-9(16)6-18-12-10(14)4-3-5-11(12)15/h3-5,9,16H,1,6-7H2,2H3
InChIKeyTXMHYRPKBAYPEN-UHFFFAOYSA-N
MW488.06 g/mol
LogP2.75
Rot. Bonds6

About [3-(2,6-diiodophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate

[3-(2,6-diiodophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate (PubChem CID 171726401) has the molecular formula C13H14I2O4 and a molecular weight of 488.06 g/mol. Its IUPAC name is [3-(2,6-diiodophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(2,6-diiodophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
PubChem CID171726401
Molecular FormulaC13H14I2O4
Molecular Weight488.06 g/mol
Exact Mass487.90
IUPAC Name[3-(2,6-diiodophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1c(I)cccc1I
InChIInChI=1S/C13H14I2O4/c1-8(2)13(17)19-7-9(16)6-18-12-10(14)4-3-5-11(12)15/h3-5,9,16H,1,6-7H2,2H3
InChIKeyTXMHYRPKBAYPEN-UHFFFAOYSA-N
XLogP2.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.06
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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
[2-hydroxy-3-(2,3,4,5,6-pentamethylphenoxy)propyl] 2-methylprop-2-enoate
CID 139694304
[3-(2,3-dibromophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 139844486
[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-[4-(dibromomethyl)phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70468740
[2-hydroxy-3-[2-[[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3,5-dimethylphenyl]methyl]-4,6-dimethylphenoxy]propyl] 2-methylprop-2-enoate
CID 58185814
[2-hydroxy-3-[[4-[(2-hydroxy-3-phenoxypropoxy)methyl]cyclohexyl]methoxy]propyl] 2-methylprop-2-enoate
CID 67511890
[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

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-diiodophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(2,6-diiodophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate (CID 171726401) is [3-(2,6-diiodophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(2,6-diiodophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(2,6-diiodophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COc1c(I)cccc1I.
What is the InChIKey of [3-(2,6-diiodophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate?
The InChIKey is TXMHYRPKBAYPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14I2O4/c1-8(2)13(17)19-7-9(16)6-18-12-10(14)4-3-5-11(12)15/h3-5,9,16H,1,6-7H2,2H3.
What are the key properties of [3-(2,6-diiodophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate?
[3-(2,6-diiodophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate has a molecular weight of 488.06 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-diiodophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 171726401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).