4-(chloromethyl)-2-(4-propoxyphenyl)-1,3-dioxolane

C13H17ClO3 — CID 82774938

IUPAC4-(chloromethyl)-2-(4-propoxyphenyl)-1,3-dioxolane
SMILESCCCOc1ccc(C2OCC(CCl)O2)cc1
InChIInChI=1S/C13H17ClO3/c1-2-7-15-11-5-3-10(4-6-11)13-16-9-12(8-14)17-13/h3-6,12-13H,2,7-9H2,1H3
InChIKeyIYJYTIBBTMVGFC-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.13
Rot. Bonds5

About 4-(chloromethyl)-2-(4-propoxyphenyl)-1,3-dioxolane

4-(chloromethyl)-2-(4-propoxyphenyl)-1,3-dioxolane (PubChem CID 82774938) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(4-propoxyphenyl)-1,3-dioxolane.

Molecular Properties

Compound Name4-(chloromethyl)-2-(4-propoxyphenyl)-1,3-dioxolane
PubChem CID82774938
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name4-(chloromethyl)-2-(4-propoxyphenyl)-1,3-dioxolane
SMILESCCCOc1ccc(C2OCC(CCl)O2)cc1
InChIInChI=1S/C13H17ClO3/c1-2-7-15-11-5-3-10(4-6-11)13-16-9-12(8-14)17-13/h3-6,12-13H,2,7-9H2,1H3
InChIKeyIYJYTIBBTMVGFC-UHFFFAOYSA-N
XLogP3.13
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-2-(4-ethylphenyl)-1,3-dioxolane
CID 79022148
2-(4-butoxyphenyl)-4-ethyl-1,3-dioxane
CID 23041443
5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
CID 12924949
2-(4-butoxyphenyl)-4-pentyl-1,3-dioxane
CID 23041609
2-(4-butoxyphenyl)-5-heptyl-4-methyl-1,3-dioxane
CID 54505842
2-butyl-5-(4-propoxyphenyl)-1,4-dioxane
CID 56985912
(2R,4S)-2-(4-chlorophenyl)-4-(2-phenoxyethoxymethyl)-1,3-dioxolane
CID 40562656
(2R,4R)-2-(4-chlorophenyl)-4-(2-phenoxyethoxymethyl)-1,3-dioxolane
CID 40562654
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
5-[4-(chloromethyl)-1,3-dioxolan-2-yl]-2-methoxyphenol
CID 82778659
(2R,4aR,6R,8aS)-2-(4-butoxyphenyl)-6-(4-chlorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10549132
4-(chloromethyl)-2-(5-ethylthiophen-2-yl)-1,3-dioxolane
CID 82775608

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(4-propoxyphenyl)-1,3-dioxolane?
The IUPAC name of 4-(chloromethyl)-2-(4-propoxyphenyl)-1,3-dioxolane (CID 82774938) is 4-(chloromethyl)-2-(4-propoxyphenyl)-1,3-dioxolane.
What is the SMILES notation for 4-(chloromethyl)-2-(4-propoxyphenyl)-1,3-dioxolane?
The canonical SMILES for 4-(chloromethyl)-2-(4-propoxyphenyl)-1,3-dioxolane is CCCOc1ccc(C2OCC(CCl)O2)cc1.
What is the InChIKey of 4-(chloromethyl)-2-(4-propoxyphenyl)-1,3-dioxolane?
The InChIKey is IYJYTIBBTMVGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-2-7-15-11-5-3-10(4-6-11)13-16-9-12(8-14)17-13/h3-6,12-13H,2,7-9H2,1H3.
What are the key properties of 4-(chloromethyl)-2-(4-propoxyphenyl)-1,3-dioxolane?
4-(chloromethyl)-2-(4-propoxyphenyl)-1,3-dioxolane has a molecular weight of 256.73 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(4-propoxyphenyl)-1,3-dioxolane is sourced from PubChem (CID 82774938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).