2-(3-chloropropyl)-2-(4-methoxyphenyl)-1,3-dioxole

C13H15ClO3 — CID 141069387

IUPAC2-(3-chloropropyl)-2-(4-methoxyphenyl)-1,3-dioxole
SMILESCOc1ccc(C2(CCCCl)OC=CO2)cc1
InChIInChI=1S/C13H15ClO3/c1-15-12-5-3-11(4-6-12)13(7-2-8-14)16-9-10-17-13/h3-6,9-10H,2,7-8H2,1H3
InChIKeyAXXIMOQOKOBGST-UHFFFAOYSA-N
MW254.71 g/mol
LogP3.38
Rot. Bonds5

About 2-(3-chloropropyl)-2-(4-methoxyphenyl)-1,3-dioxole

2-(3-chloropropyl)-2-(4-methoxyphenyl)-1,3-dioxole (PubChem CID 141069387) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is 2-(3-chloropropyl)-2-(4-methoxyphenyl)-1,3-dioxole.

Molecular Properties

Compound Name2-(3-chloropropyl)-2-(4-methoxyphenyl)-1,3-dioxole
PubChem CID141069387
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Name2-(3-chloropropyl)-2-(4-methoxyphenyl)-1,3-dioxole
SMILESCOc1ccc(C2(CCCCl)OC=CO2)cc1
InChIInChI=1S/C13H15ClO3/c1-15-12-5-3-11(4-6-12)13(7-2-8-14)16-9-10-17-13/h3-6,9-10H,2,7-8H2,1H3
InChIKeyAXXIMOQOKOBGST-UHFFFAOYSA-N
XLogP3.38
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-2-(4-methoxyphenyl)-1,3-dioxole?
The IUPAC name of 2-(3-chloropropyl)-2-(4-methoxyphenyl)-1,3-dioxole (CID 141069387) is 2-(3-chloropropyl)-2-(4-methoxyphenyl)-1,3-dioxole.
What is the SMILES notation for 2-(3-chloropropyl)-2-(4-methoxyphenyl)-1,3-dioxole?
The canonical SMILES for 2-(3-chloropropyl)-2-(4-methoxyphenyl)-1,3-dioxole is COc1ccc(C2(CCCCl)OC=CO2)cc1.
What is the InChIKey of 2-(3-chloropropyl)-2-(4-methoxyphenyl)-1,3-dioxole?
The InChIKey is AXXIMOQOKOBGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-15-12-5-3-11(4-6-12)13(7-2-8-14)16-9-10-17-13/h3-6,9-10H,2,7-8H2,1H3.
What are the key properties of 2-(3-chloropropyl)-2-(4-methoxyphenyl)-1,3-dioxole?
2-(3-chloropropyl)-2-(4-methoxyphenyl)-1,3-dioxole has a molecular weight of 254.71 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-2-(4-methoxyphenyl)-1,3-dioxole is sourced from PubChem (CID 141069387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).