4-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane

C13H15BrCl2O3 — CID 70933192

IUPAC4-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(CCOc2cc(Cl)c(Br)cc2Cl)O1
InChIInChI=1S/C13H15BrCl2O3/c1-13(2)18-7-8(19-13)3-4-17-12-6-10(15)9(14)5-11(12)16/h5-6,8H,3-4,7H2,1-2H3
InChIKeyCNFDGKUPTHZBAJ-UHFFFAOYSA-N
MW370.07 g/mol
LogP4.68
Rot. Bonds4

About 4-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane

4-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 70933192) has the molecular formula C13H15BrCl2O3 and a molecular weight of 370.07 g/mol. Its IUPAC name is 4-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID70933192
Molecular FormulaC13H15BrCl2O3
Molecular Weight370.07 g/mol
Exact Mass367.96
IUPAC Name4-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(CCOc2cc(Cl)c(Br)cc2Cl)O1
InChIInChI=1S/C13H15BrCl2O3/c1-13(2)18-7-8(19-13)3-4-17-12-6-10(15)9(14)5-11(12)16/h5-6,8H,3-4,7H2,1-2H3
InChIKeyCNFDGKUPTHZBAJ-UHFFFAOYSA-N
XLogP4.68
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.07
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane (CID 70933192) is 4-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane is CC1(C)OCC(CCOc2cc(Cl)c(Br)cc2Cl)O1.
What is the InChIKey of 4-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is CNFDGKUPTHZBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrCl2O3/c1-13(2)18-7-8(19-13)3-4-17-12-6-10(15)9(14)5-11(12)16/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 4-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane?
4-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 370.07 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 70933192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).