ethyl 3-(4-hydroxy-3,5-diiodophenyl)-2-methylpropanoate

C12H14I2O3 — CID 15128209

IUPACethyl 3-(4-hydroxy-3,5-diiodophenyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1cc(I)c(O)c(I)c1
InChIInChI=1S/C12H14I2O3/c1-3-17-12(16)7(2)4-8-5-9(13)11(15)10(14)6-8/h5-7,15H,3-4H2,1-2H3
InChIKeyDZHJMGMCSGEHAL-UHFFFAOYSA-N
MW460.05 g/mol
LogP3.34
Rot. Bonds4

About ethyl 3-(4-hydroxy-3,5-diiodophenyl)-2-methylpropanoate

ethyl 3-(4-hydroxy-3,5-diiodophenyl)-2-methylpropanoate (PubChem CID 15128209) has the molecular formula C12H14I2O3 and a molecular weight of 460.05 g/mol. Its IUPAC name is ethyl 3-(4-hydroxy-3,5-diiodophenyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-(4-hydroxy-3,5-diiodophenyl)-2-methylpropanoate
PubChem CID15128209
Molecular FormulaC12H14I2O3
Molecular Weight460.05 g/mol
Exact Mass459.90
IUPAC Nameethyl 3-(4-hydroxy-3,5-diiodophenyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1cc(I)c(O)c(I)c1
InChIInChI=1S/C12H14I2O3/c1-3-17-12(16)7(2)4-8-5-9(13)11(15)10(14)6-8/h5-7,15H,3-4H2,1-2H3
InChIKeyDZHJMGMCSGEHAL-UHFFFAOYSA-N
XLogP3.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.05
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-methylpropanoate
CID 59419852
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
ethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate
CID 134600479
ethyl 2-methyl-3-pyridin-4-ylpropanoate
CID 22939399
[(2R)-3-(4-hydroxy-3,5-diiodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 76764107
ethyl 3-(4-butoxy-3,5-difluorophenyl)-2-methylpropanoate
CID 70643369
ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate
CID 70640795
ethyl 2-methyl-3-(4-methylsulfanylphenyl)propanoate
CID 141007398
ethyl 3-(3-ethyl-4-methoxyphenyl)-2-methylpropanoate
CID 58566780
ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate
CID 124632195
methyl (2S)-2-(butanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate
CID 102120746
2-azaniumyl-3-(4-hydroxy-3,5-diiodophenyl)propanoate
CID 78442304

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-hydroxy-3,5-diiodophenyl)-2-methylpropanoate?
The IUPAC name of ethyl 3-(4-hydroxy-3,5-diiodophenyl)-2-methylpropanoate (CID 15128209) is ethyl 3-(4-hydroxy-3,5-diiodophenyl)-2-methylpropanoate.
What is the SMILES notation for ethyl 3-(4-hydroxy-3,5-diiodophenyl)-2-methylpropanoate?
The canonical SMILES for ethyl 3-(4-hydroxy-3,5-diiodophenyl)-2-methylpropanoate is CCOC(=O)C(C)Cc1cc(I)c(O)c(I)c1.
What is the InChIKey of ethyl 3-(4-hydroxy-3,5-diiodophenyl)-2-methylpropanoate?
The InChIKey is DZHJMGMCSGEHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14I2O3/c1-3-17-12(16)7(2)4-8-5-9(13)11(15)10(14)6-8/h5-7,15H,3-4H2,1-2H3.
What are the key properties of ethyl 3-(4-hydroxy-3,5-diiodophenyl)-2-methylpropanoate?
ethyl 3-(4-hydroxy-3,5-diiodophenyl)-2-methylpropanoate has a molecular weight of 460.05 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-hydroxy-3,5-diiodophenyl)-2-methylpropanoate is sourced from PubChem (CID 15128209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).