2-(4-chlorophenyl)-4-(2,3-dibromopropoxymethyl)-1,3-dioxolane

C13H15Br2ClO3 — CID 15470458

IUPAC2-(4-chlorophenyl)-4-(2,3-dibromopropoxymethyl)-1,3-dioxolane
SMILESClc1ccc(C2OCC(COCC(Br)CBr)O2)cc1
InChIInChI=1S/C13H15Br2ClO3/c14-5-10(15)6-17-7-12-8-18-13(19-12)9-1-3-11(16)4-2-9/h1-4,10,12-13H,5-8H2
InChIKeyTXPXRHVGZVDQTP-UHFFFAOYSA-N
MW414.52 g/mol
LogP3.93
Rot. Bonds6

About 2-(4-chlorophenyl)-4-(2,3-dibromopropoxymethyl)-1,3-dioxolane

2-(4-chlorophenyl)-4-(2,3-dibromopropoxymethyl)-1,3-dioxolane (PubChem CID 15470458) has the molecular formula C13H15Br2ClO3 and a molecular weight of 414.52 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(2,3-dibromopropoxymethyl)-1,3-dioxolane.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(2,3-dibromopropoxymethyl)-1,3-dioxolane
PubChem CID15470458
Molecular FormulaC13H15Br2ClO3
Molecular Weight414.52 g/mol
Exact Mass411.91
IUPAC Name2-(4-chlorophenyl)-4-(2,3-dibromopropoxymethyl)-1,3-dioxolane
SMILESClc1ccc(C2OCC(COCC(Br)CBr)O2)cc1
InChIInChI=1S/C13H15Br2ClO3/c14-5-10(15)6-17-7-12-8-18-13(19-12)9-1-3-11(16)4-2-9/h1-4,10,12-13H,5-8H2
InChIKeyTXPXRHVGZVDQTP-UHFFFAOYSA-N
XLogP3.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 53.93
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-(4-chlorophenyl)-4-(2,3-dibromopropoxymethyl)-1,3-dioxolane?
The IUPAC name of 2-(4-chlorophenyl)-4-(2,3-dibromopropoxymethyl)-1,3-dioxolane (CID 15470458) is 2-(4-chlorophenyl)-4-(2,3-dibromopropoxymethyl)-1,3-dioxolane.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(2,3-dibromopropoxymethyl)-1,3-dioxolane?
The canonical SMILES for 2-(4-chlorophenyl)-4-(2,3-dibromopropoxymethyl)-1,3-dioxolane is Clc1ccc(C2OCC(COCC(Br)CBr)O2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-(2,3-dibromopropoxymethyl)-1,3-dioxolane?
The InChIKey is TXPXRHVGZVDQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2ClO3/c14-5-10(15)6-17-7-12-8-18-13(19-12)9-1-3-11(16)4-2-9/h1-4,10,12-13H,5-8H2.
What are the key properties of 2-(4-chlorophenyl)-4-(2,3-dibromopropoxymethyl)-1,3-dioxolane?
2-(4-chlorophenyl)-4-(2,3-dibromopropoxymethyl)-1,3-dioxolane has a molecular weight of 414.52 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(2,3-dibromopropoxymethyl)-1,3-dioxolane is sourced from PubChem (CID 15470458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).