3-(4-chlorophenoxy)-1-iodopropane-1,1-diol

C9H10ClIO3 — CID 138556597

IUPAC3-(4-chlorophenoxy)-1-iodopropane-1,1-diol
SMILESOC(O)(I)CCOc1ccc(Cl)cc1
InChIInChI=1S/C9H10ClIO3/c10-7-1-3-8(4-2-7)14-6-5-9(11,12)13/h1-4,12-13H,5-6H2
InChIKeyQGYAJKPYELTMAG-UHFFFAOYSA-N
MW328.53 g/mol
LogP2.18
Rot. Bonds4

About 3-(4-chlorophenoxy)-1-iodopropane-1,1-diol

3-(4-chlorophenoxy)-1-iodopropane-1,1-diol (PubChem CID 138556597) has the molecular formula C9H10ClIO3 and a molecular weight of 328.53 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)-1-iodopropane-1,1-diol.

Molecular Properties

Compound Name3-(4-chlorophenoxy)-1-iodopropane-1,1-diol
PubChem CID138556597
Molecular FormulaC9H10ClIO3
Molecular Weight328.53 g/mol
Exact Mass327.94
IUPAC Name3-(4-chlorophenoxy)-1-iodopropane-1,1-diol
SMILESOC(O)(I)CCOc1ccc(Cl)cc1
InChIInChI=1S/C9H10ClIO3/c10-7-1-3-8(4-2-7)14-6-5-9(11,12)13/h1-4,12-13H,5-6H2
InChIKeyQGYAJKPYELTMAG-UHFFFAOYSA-N
XLogP2.18
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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6-(4-chlorophenoxy)-2,2-dimethylhexanoyl chloride
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3-(4-chlorophenoxy)propan-1-amine;hydrochloride
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3-[4-(4-chlorophenoxy)phenoxy]propan-1-amine
CID 154815318
O-[3-(4-chlorophenoxy)propyl]hydroxylamine;hydrochloride
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2-(4-chlorophenoxy)acetyl iodide
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N'-tert-butyl-N-[2-(4-chlorophenoxy)ethyl]ethane-1,2-diamine
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CID 59739465

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenoxy)-1-iodopropane-1,1-diol?
The IUPAC name of 3-(4-chlorophenoxy)-1-iodopropane-1,1-diol (CID 138556597) is 3-(4-chlorophenoxy)-1-iodopropane-1,1-diol.
What is the SMILES notation for 3-(4-chlorophenoxy)-1-iodopropane-1,1-diol?
The canonical SMILES for 3-(4-chlorophenoxy)-1-iodopropane-1,1-diol is OC(O)(I)CCOc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenoxy)-1-iodopropane-1,1-diol?
The InChIKey is QGYAJKPYELTMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClIO3/c10-7-1-3-8(4-2-7)14-6-5-9(11,12)13/h1-4,12-13H,5-6H2.
What are the key properties of 3-(4-chlorophenoxy)-1-iodopropane-1,1-diol?
3-(4-chlorophenoxy)-1-iodopropane-1,1-diol has a molecular weight of 328.53 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenoxy)-1-iodopropane-1,1-diol is sourced from PubChem (CID 138556597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).