[2-hydroxy-3-(2,3,5-triiodophenoxy)propyl] 2-methylprop-2-enoate

C13H13I3O4 — CID 156533989

IUPAC[2-hydroxy-3-(2,3,5-triiodophenoxy)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1cc(I)cc(I)c1I
InChIInChI=1S/C13H13I3O4/c1-7(2)13(18)20-6-9(17)5-19-11-4-8(14)3-10(15)12(11)16/h3-4,9,17H,1,5-6H2,2H3
InChIKeyUUXDRRYFTDGEHX-UHFFFAOYSA-N
MW613.96 g/mol
LogP3.36
Rot. Bonds6

About [2-hydroxy-3-(2,3,5-triiodophenoxy)propyl] 2-methylprop-2-enoate

[2-hydroxy-3-(2,3,5-triiodophenoxy)propyl] 2-methylprop-2-enoate (PubChem CID 156533989) has the molecular formula C13H13I3O4 and a molecular weight of 613.96 g/mol. Its IUPAC name is [2-hydroxy-3-(2,3,5-triiodophenoxy)propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-(2,3,5-triiodophenoxy)propyl] 2-methylprop-2-enoate
PubChem CID156533989
Molecular FormulaC13H13I3O4
Molecular Weight613.96 g/mol
Exact Mass613.79
IUPAC Name[2-hydroxy-3-(2,3,5-triiodophenoxy)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1cc(I)cc(I)c1I
InChIInChI=1S/C13H13I3O4/c1-7(2)13(18)20-6-9(17)5-19-11-4-8(14)3-10(15)12(11)16/h3-4,9,17H,1,5-6H2,2H3
InChIKeyUUXDRRYFTDGEHX-UHFFFAOYSA-N
XLogP3.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.96
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-hydroxy-3-(2,3,5-triiodophenoxy)propyl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[3-(3,5-dimethylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 59609188
bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4,6-diacetylbenzene-1,3-dicarboxylate
CID 134575101
[3-(2,3-dibromophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 139844486
[2-hydroxy-3-(2,3,4,5,6-pentamethylphenoxy)propyl] 2-methylprop-2-enoate
CID 139694304
[3-(3,4-dichlorophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70628472
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
(3,5-diiodo-2-methylphenyl) 2-methylprop-2-enoate
CID 170657693
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
1-O,3-O-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 5-O-methyl benzene-1,3,5-tricarboxylate
CID 59248463
[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

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(2,3,5-triiodophenoxy)propyl] 2-methylprop-2-enoate?
The IUPAC name of [2-hydroxy-3-(2,3,5-triiodophenoxy)propyl] 2-methylprop-2-enoate (CID 156533989) is [2-hydroxy-3-(2,3,5-triiodophenoxy)propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-(2,3,5-triiodophenoxy)propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-hydroxy-3-(2,3,5-triiodophenoxy)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COc1cc(I)cc(I)c1I.
What is the InChIKey of [2-hydroxy-3-(2,3,5-triiodophenoxy)propyl] 2-methylprop-2-enoate?
The InChIKey is UUXDRRYFTDGEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13I3O4/c1-7(2)13(18)20-6-9(17)5-19-11-4-8(14)3-10(15)12(11)16/h3-4,9,17H,1,5-6H2,2H3.
What are the key properties of [2-hydroxy-3-(2,3,5-triiodophenoxy)propyl] 2-methylprop-2-enoate?
[2-hydroxy-3-(2,3,5-triiodophenoxy)propyl] 2-methylprop-2-enoate has a molecular weight of 613.96 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2,3,5-triiodophenoxy)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 156533989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).