methyl 2-(3,5-diiodo-2-methoxyphenyl)-2-methylpropanoate

C12H14I2O3 — CID 57419460

IUPACmethyl 2-(3,5-diiodo-2-methoxyphenyl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1cc(I)cc(I)c1OC
InChIInChI=1S/C12H14I2O3/c1-12(2,11(15)17-4)8-5-7(13)6-9(14)10(8)16-3/h5-6H,1-4H3
InChIKeyBLZXYRQIMBVVLD-UHFFFAOYSA-N
MW460.05 g/mol
LogP3.36
Rot. Bonds3

About methyl 2-(3,5-diiodo-2-methoxyphenyl)-2-methylpropanoate

methyl 2-(3,5-diiodo-2-methoxyphenyl)-2-methylpropanoate (PubChem CID 57419460) has the molecular formula C12H14I2O3 and a molecular weight of 460.05 g/mol. Its IUPAC name is methyl 2-(3,5-diiodo-2-methoxyphenyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(3,5-diiodo-2-methoxyphenyl)-2-methylpropanoate
PubChem CID57419460
Molecular FormulaC12H14I2O3
Molecular Weight460.05 g/mol
Exact Mass459.90
IUPAC Namemethyl 2-(3,5-diiodo-2-methoxyphenyl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1cc(I)cc(I)c1OC
InChIInChI=1S/C12H14I2O3/c1-12(2,11(15)17-4)8-5-7(13)6-9(14)10(8)16-3/h5-6H,1-4H3
InChIKeyBLZXYRQIMBVVLD-UHFFFAOYSA-N
XLogP3.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.05
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-diiodo-2-methoxyphenyl)-2-methylpropanoate?
The IUPAC name of methyl 2-(3,5-diiodo-2-methoxyphenyl)-2-methylpropanoate (CID 57419460) is methyl 2-(3,5-diiodo-2-methoxyphenyl)-2-methylpropanoate.
What is the SMILES notation for methyl 2-(3,5-diiodo-2-methoxyphenyl)-2-methylpropanoate?
The canonical SMILES for methyl 2-(3,5-diiodo-2-methoxyphenyl)-2-methylpropanoate is COC(=O)C(C)(C)c1cc(I)cc(I)c1OC.
What is the InChIKey of methyl 2-(3,5-diiodo-2-methoxyphenyl)-2-methylpropanoate?
The InChIKey is BLZXYRQIMBVVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14I2O3/c1-12(2,11(15)17-4)8-5-7(13)6-9(14)10(8)16-3/h5-6H,1-4H3.
What are the key properties of methyl 2-(3,5-diiodo-2-methoxyphenyl)-2-methylpropanoate?
methyl 2-(3,5-diiodo-2-methoxyphenyl)-2-methylpropanoate has a molecular weight of 460.05 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-diiodo-2-methoxyphenyl)-2-methylpropanoate is sourced from PubChem (CID 57419460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).