3,5-diiodo-4-(1-methoxyethoxymethoxy)benzaldehyde

C11H12I2O4 — CID 22237442

IUPAC3,5-diiodo-4-(1-methoxyethoxymethoxy)benzaldehyde
SMILESCOC(C)OCOc1c(I)cc(C=O)cc1I
InChIInChI=1S/C11H12I2O4/c1-7(15-2)16-6-17-11-9(12)3-8(5-14)4-10(11)13/h3-5,7H,6H2,1-2H3
InChIKeyHKZDJRKGMWQWQC-UHFFFAOYSA-N
MW462.02 g/mol
LogP3.05
Rot. Bonds6

About 3,5-diiodo-4-(1-methoxyethoxymethoxy)benzaldehyde

3,5-diiodo-4-(1-methoxyethoxymethoxy)benzaldehyde (PubChem CID 22237442) has the molecular formula C11H12I2O4 and a molecular weight of 462.02 g/mol. Its IUPAC name is 3,5-diiodo-4-(1-methoxyethoxymethoxy)benzaldehyde.

Molecular Properties

Compound Name3,5-diiodo-4-(1-methoxyethoxymethoxy)benzaldehyde
PubChem CID22237442
Molecular FormulaC11H12I2O4
Molecular Weight462.02 g/mol
Exact Mass461.88
IUPAC Name3,5-diiodo-4-(1-methoxyethoxymethoxy)benzaldehyde
SMILESCOC(C)OCOc1c(I)cc(C=O)cc1I
InChIInChI=1S/C11H12I2O4/c1-7(15-2)16-6-17-11-9(12)3-8(5-14)4-10(11)13/h3-5,7H,6H2,1-2H3
InChIKeyHKZDJRKGMWQWQC-UHFFFAOYSA-N
XLogP3.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.02
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 3,5-diiodo-4-(1-methoxyethoxymethoxy)benzaldehyde?
The IUPAC name of 3,5-diiodo-4-(1-methoxyethoxymethoxy)benzaldehyde (CID 22237442) is 3,5-diiodo-4-(1-methoxyethoxymethoxy)benzaldehyde.
What is the SMILES notation for 3,5-diiodo-4-(1-methoxyethoxymethoxy)benzaldehyde?
The canonical SMILES for 3,5-diiodo-4-(1-methoxyethoxymethoxy)benzaldehyde is COC(C)OCOc1c(I)cc(C=O)cc1I.
What is the InChIKey of 3,5-diiodo-4-(1-methoxyethoxymethoxy)benzaldehyde?
The InChIKey is HKZDJRKGMWQWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12I2O4/c1-7(15-2)16-6-17-11-9(12)3-8(5-14)4-10(11)13/h3-5,7H,6H2,1-2H3.
What are the key properties of 3,5-diiodo-4-(1-methoxyethoxymethoxy)benzaldehyde?
3,5-diiodo-4-(1-methoxyethoxymethoxy)benzaldehyde has a molecular weight of 462.02 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diiodo-4-(1-methoxyethoxymethoxy)benzaldehyde is sourced from PubChem (CID 22237442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).