[2-(ethoxymethoxy)-3,5-diiodophenyl]methyl 2,2-difluoropropanoate

C13H14F2I2O4 — CID 174246440

IUPAC[2-(ethoxymethoxy)-3,5-diiodophenyl]methyl 2,2-difluoropropanoate
SMILESCCOCOc1c(I)cc(I)cc1COC(=O)C(C)(F)F
InChIInChI=1S/C13H14F2I2O4/c1-3-19-7-21-11-8(4-9(16)5-10(11)17)6-20-12(18)13(2,14)15/h4-5H,3,6-7H2,1-2H3
InChIKeyRHSMMEAQZKUFQC-UHFFFAOYSA-N
MW526.06 g/mol
LogP3.97
Rot. Bonds7

About [2-(ethoxymethoxy)-3,5-diiodophenyl]methyl 2,2-difluoropropanoate

[2-(ethoxymethoxy)-3,5-diiodophenyl]methyl 2,2-difluoropropanoate (PubChem CID 174246440) has the molecular formula C13H14F2I2O4 and a molecular weight of 526.06 g/mol. Its IUPAC name is [2-(ethoxymethoxy)-3,5-diiodophenyl]methyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name[2-(ethoxymethoxy)-3,5-diiodophenyl]methyl 2,2-difluoropropanoate
PubChem CID174246440
Molecular FormulaC13H14F2I2O4
Molecular Weight526.06 g/mol
Exact Mass525.89
IUPAC Name[2-(ethoxymethoxy)-3,5-diiodophenyl]methyl 2,2-difluoropropanoate
SMILESCCOCOc1c(I)cc(I)cc1COC(=O)C(C)(F)F
InChIInChI=1S/C13H14F2I2O4/c1-3-19-7-21-11-8(4-9(16)5-10(11)17)6-20-12(18)13(2,14)15/h4-5H,3,6-7H2,1-2H3
InChIKeyRHSMMEAQZKUFQC-UHFFFAOYSA-N
XLogP3.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.06
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(ethoxymethoxy)-3,5-diiodophenyl]methyl 2,2-difluoropropanoate?
The IUPAC name of [2-(ethoxymethoxy)-3,5-diiodophenyl]methyl 2,2-difluoropropanoate (CID 174246440) is [2-(ethoxymethoxy)-3,5-diiodophenyl]methyl 2,2-difluoropropanoate.
What is the SMILES notation for [2-(ethoxymethoxy)-3,5-diiodophenyl]methyl 2,2-difluoropropanoate?
The canonical SMILES for [2-(ethoxymethoxy)-3,5-diiodophenyl]methyl 2,2-difluoropropanoate is CCOCOc1c(I)cc(I)cc1COC(=O)C(C)(F)F.
What is the InChIKey of [2-(ethoxymethoxy)-3,5-diiodophenyl]methyl 2,2-difluoropropanoate?
The InChIKey is RHSMMEAQZKUFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2I2O4/c1-3-19-7-21-11-8(4-9(16)5-10(11)17)6-20-12(18)13(2,14)15/h4-5H,3,6-7H2,1-2H3.
What are the key properties of [2-(ethoxymethoxy)-3,5-diiodophenyl]methyl 2,2-difluoropropanoate?
[2-(ethoxymethoxy)-3,5-diiodophenyl]methyl 2,2-difluoropropanoate has a molecular weight of 526.06 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxymethoxy)-3,5-diiodophenyl]methyl 2,2-difluoropropanoate is sourced from PubChem (CID 174246440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).