3-[[1-(4-chlorophenyl)-2-iodoethoxy]methyl]oxolane

C13H16ClIO2 — CID 114773805

IUPAC3-[[1-(4-chlorophenyl)-2-iodoethoxy]methyl]oxolane
SMILESClc1ccc(C(CI)OCC2CCOC2)cc1
InChIInChI=1S/C13H16ClIO2/c14-12-3-1-11(2-4-12)13(7-15)17-9-10-5-6-16-8-10/h1-4,10,13H,5-9H2
InChIKeyUBNYMVAFJUYDCG-UHFFFAOYSA-N
MW366.63 g/mol
LogP3.87
Rot. Bonds5

About 3-[[1-(4-chlorophenyl)-2-iodoethoxy]methyl]oxolane

3-[[1-(4-chlorophenyl)-2-iodoethoxy]methyl]oxolane (PubChem CID 114773805) has the molecular formula C13H16ClIO2 and a molecular weight of 366.63 g/mol. Its IUPAC name is 3-[[1-(4-chlorophenyl)-2-iodoethoxy]methyl]oxolane.

Molecular Properties

Compound Name3-[[1-(4-chlorophenyl)-2-iodoethoxy]methyl]oxolane
PubChem CID114773805
Molecular FormulaC13H16ClIO2
Molecular Weight366.63 g/mol
Exact Mass365.99
IUPAC Name3-[[1-(4-chlorophenyl)-2-iodoethoxy]methyl]oxolane
SMILESClc1ccc(C(CI)OCC2CCOC2)cc1
InChIInChI=1S/C13H16ClIO2/c14-12-3-1-11(2-4-12)13(7-15)17-9-10-5-6-16-8-10/h1-4,10,13H,5-9H2
InChIKeyUBNYMVAFJUYDCG-UHFFFAOYSA-N
XLogP3.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.63
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(4-fluorophenyl)-2-iodoethoxy]methyl]oxolane
CID 114773800
4-[[2-bromo-1-(4-chlorophenyl)ethoxy]methyl]oxane
CID 62383300
2-[[1-(4-chlorophenyl)-2-iodoethoxy]methyl]oxane
CID 114772676
3-[[1-(2-bromophenyl)-2-iodoethoxy]methyl]oxolane
CID 114773806
N-[2-(4-methoxyphenyl)-2-(oxolan-3-ylmethoxy)ethyl]cyclopropanamine
CID 62111242
1-(4-chlorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 43202343
2-(4-chlorophenyl)-2-(cyclopentylmethoxy)ethanamine
CID 66322375
2-(4-chlorophenyl)-2-(oxolan-3-yloxy)ethanamine
CID 63558015
1-chloro-4-[1-(1-cyclopropylethoxy)-2-iodoethyl]benzene
CID 165494505
1-chloro-4-(1-cyclobutyloxy-2-iodoethyl)benzene
CID 114773972
1-bromo-4-[1-(cyclopentylmethoxy)-2-iodoethyl]benzene
CID 114774613
1-(4-chlorophenyl)-N-ethyl-2-(oxolan-3-yl)ethanamine
CID 103987271

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-chlorophenyl)-2-iodoethoxy]methyl]oxolane?
The IUPAC name of 3-[[1-(4-chlorophenyl)-2-iodoethoxy]methyl]oxolane (CID 114773805) is 3-[[1-(4-chlorophenyl)-2-iodoethoxy]methyl]oxolane.
What is the SMILES notation for 3-[[1-(4-chlorophenyl)-2-iodoethoxy]methyl]oxolane?
The canonical SMILES for 3-[[1-(4-chlorophenyl)-2-iodoethoxy]methyl]oxolane is Clc1ccc(C(CI)OCC2CCOC2)cc1.
What is the InChIKey of 3-[[1-(4-chlorophenyl)-2-iodoethoxy]methyl]oxolane?
The InChIKey is UBNYMVAFJUYDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClIO2/c14-12-3-1-11(2-4-12)13(7-15)17-9-10-5-6-16-8-10/h1-4,10,13H,5-9H2.
What are the key properties of 3-[[1-(4-chlorophenyl)-2-iodoethoxy]methyl]oxolane?
3-[[1-(4-chlorophenyl)-2-iodoethoxy]methyl]oxolane has a molecular weight of 366.63 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-chlorophenyl)-2-iodoethoxy]methyl]oxolane is sourced from PubChem (CID 114773805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).