[2-hydroxy-3-(2-iodophenoxy)propyl] 2-methylprop-2-enoate

C13H15IO4 — CID 171726363

IUPAC[2-hydroxy-3-(2-iodophenoxy)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1ccccc1I
InChIInChI=1S/C13H15IO4/c1-9(2)13(16)18-8-10(15)7-17-12-6-4-3-5-11(12)14/h3-6,10,15H,1,7-8H2,2H3
InChIKeyMSBXJNWASPKYMT-UHFFFAOYSA-N
MW362.16 g/mol
LogP2.15
Rot. Bonds6

About [2-hydroxy-3-(2-iodophenoxy)propyl] 2-methylprop-2-enoate

[2-hydroxy-3-(2-iodophenoxy)propyl] 2-methylprop-2-enoate (PubChem CID 171726363) has the molecular formula C13H15IO4 and a molecular weight of 362.16 g/mol. Its IUPAC name is [2-hydroxy-3-(2-iodophenoxy)propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-(2-iodophenoxy)propyl] 2-methylprop-2-enoate
PubChem CID171726363
Molecular FormulaC13H15IO4
Molecular Weight362.16 g/mol
Exact Mass362.00
IUPAC Name[2-hydroxy-3-(2-iodophenoxy)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1ccccc1I
InChIInChI=1S/C13H15IO4/c1-9(2)13(16)18-8-10(15)7-17-12-6-4-3-5-11(12)14/h3-6,10,15H,1,7-8H2,2H3
InChIKeyMSBXJNWASPKYMT-UHFFFAOYSA-N
XLogP2.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.16
LogP ≤ 52.15
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

[3-(2,6-diiodophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 171726401
[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-iodophenyl) 2,4-dichloro-5-(2-methylprop-2-enoyloxy)pentanoate
CID 141076071
1-(2-aminophenoxy)-3-(2-iodophenoxy)propan-2-ol
CID 62268837
[2-hydroxy-3-(2,3,4,5,6-pentamethylphenoxy)propyl] 2-methylprop-2-enoate
CID 139694304
[2-hydroxy-3-[[4-[(2-hydroxy-3-phenoxypropoxy)methyl]cyclohexyl]methoxy]propyl] 2-methylprop-2-enoate
CID 67511890
1-bromo-3-(2-iodophenoxy)propan-2-ol
CID 112560670
(1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate
CID 160914554
[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-[4-[1-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]propyl] 2-methylprop-2-enoate
CID 145447024

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(2-iodophenoxy)propyl] 2-methylprop-2-enoate?
The IUPAC name of [2-hydroxy-3-(2-iodophenoxy)propyl] 2-methylprop-2-enoate (CID 171726363) is [2-hydroxy-3-(2-iodophenoxy)propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-(2-iodophenoxy)propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-hydroxy-3-(2-iodophenoxy)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COc1ccccc1I.
What is the InChIKey of [2-hydroxy-3-(2-iodophenoxy)propyl] 2-methylprop-2-enoate?
The InChIKey is MSBXJNWASPKYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IO4/c1-9(2)13(16)18-8-10(15)7-17-12-6-4-3-5-11(12)14/h3-6,10,15H,1,7-8H2,2H3.
What are the key properties of [2-hydroxy-3-(2-iodophenoxy)propyl] 2-methylprop-2-enoate?
[2-hydroxy-3-(2-iodophenoxy)propyl] 2-methylprop-2-enoate has a molecular weight of 362.16 g/mol, XLogP of 2.15, 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-iodophenoxy)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 171726363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).