2-[4-(3,5-dimethylphenoxy)-3,5-diiodophenyl]ethanol

C16H16I2O2 — CID 125466442

IUPAC2-[4-(3,5-dimethylphenoxy)-3,5-diiodophenyl]ethanol
SMILESCc1cc(C)cc(Oc2c(I)cc(CCO)cc2I)c1
InChIInChI=1S/C16H16I2O2/c1-10-5-11(2)7-13(6-10)20-16-14(17)8-12(3-4-19)9-15(16)18/h5-9,19H,3-4H2,1-2H3
InChIKeyPJMWZSMQAUCNAF-UHFFFAOYSA-N
MW494.11 g/mol
LogP4.84
Rot. Bonds4

About 2-[4-(3,5-dimethylphenoxy)-3,5-diiodophenyl]ethanol

2-[4-(3,5-dimethylphenoxy)-3,5-diiodophenyl]ethanol (PubChem CID 125466442) has the molecular formula C16H16I2O2 and a molecular weight of 494.11 g/mol. Its IUPAC name is 2-[4-(3,5-dimethylphenoxy)-3,5-diiodophenyl]ethanol.

Molecular Properties

Compound Name2-[4-(3,5-dimethylphenoxy)-3,5-diiodophenyl]ethanol
PubChem CID125466442
Molecular FormulaC16H16I2O2
Molecular Weight494.11 g/mol
Exact Mass493.92
IUPAC Name2-[4-(3,5-dimethylphenoxy)-3,5-diiodophenyl]ethanol
SMILESCc1cc(C)cc(Oc2c(I)cc(CCO)cc2I)c1
InChIInChI=1S/C16H16I2O2/c1-10-5-11(2)7-13(6-10)20-16-14(17)8-12(3-4-19)9-15(16)18/h5-9,19H,3-4H2,1-2H3
InChIKeyPJMWZSMQAUCNAF-UHFFFAOYSA-N
XLogP4.84
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.11
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dimethylphenoxy)-3,5-diiodophenyl]ethanol?
The IUPAC name of 2-[4-(3,5-dimethylphenoxy)-3,5-diiodophenyl]ethanol (CID 125466442) is 2-[4-(3,5-dimethylphenoxy)-3,5-diiodophenyl]ethanol.
What is the SMILES notation for 2-[4-(3,5-dimethylphenoxy)-3,5-diiodophenyl]ethanol?
The canonical SMILES for 2-[4-(3,5-dimethylphenoxy)-3,5-diiodophenyl]ethanol is Cc1cc(C)cc(Oc2c(I)cc(CCO)cc2I)c1.
What is the InChIKey of 2-[4-(3,5-dimethylphenoxy)-3,5-diiodophenyl]ethanol?
The InChIKey is PJMWZSMQAUCNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16I2O2/c1-10-5-11(2)7-13(6-10)20-16-14(17)8-12(3-4-19)9-15(16)18/h5-9,19H,3-4H2,1-2H3.
What are the key properties of 2-[4-(3,5-dimethylphenoxy)-3,5-diiodophenyl]ethanol?
2-[4-(3,5-dimethylphenoxy)-3,5-diiodophenyl]ethanol has a molecular weight of 494.11 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dimethylphenoxy)-3,5-diiodophenyl]ethanol is sourced from PubChem (CID 125466442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).