[4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] acetate;2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene

C20H18BrCl3O5 — CID 21319210

IUPAC[4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] acetate;2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene
SMILESCC(=O)OCC(C)(C)C(=O)C(Br)Oc1ccc(Cl)cc1.Clc1ccc2c(Cl)c1O2
InChIInChI=1S/C14H16BrClO4.C6H2Cl2O/c1-9(17)19-8-14(2,3)12(18)13(15)20-11-6-4-10(16)5-7-11;7-3-1-2-4-5(8)6(3)9-4/h4-7,13H,8H2,1-3H3;1-2H
InChIKeyTVFQLMYKAUHWNO-UHFFFAOYSA-N
MW524.62 g/mol
LogP6.70
Rot. Bonds6

About [4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] acetate;2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene

[4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] acetate;2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene (PubChem CID 21319210) has the molecular formula C20H18BrCl3O5 and a molecular weight of 524.62 g/mol. Its IUPAC name is [4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] acetate;2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene.

Molecular Properties

Compound Name[4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] acetate;2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene
PubChem CID21319210
Molecular FormulaC20H18BrCl3O5
Molecular Weight524.62 g/mol
Exact Mass521.94
IUPAC Name[4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] acetate;2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene
SMILESCC(=O)OCC(C)(C)C(=O)C(Br)Oc1ccc(Cl)cc1.Clc1ccc2c(Cl)c1O2
InChIInChI=1S/C14H16BrClO4.C6H2Cl2O/c1-9(17)19-8-14(2,3)12(18)13(15)20-11-6-4-10(16)5-7-11;7-3-1-2-4-5(8)6(3)9-4/h4-7,13H,8H2,1-3H3;1-2H
InChIKeyTVFQLMYKAUHWNO-UHFFFAOYSA-N
XLogP6.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] acetate;2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] acetate;2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene?
The IUPAC name of [4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] acetate;2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene (CID 21319210) is [4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] acetate;2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene.
What is the SMILES notation for [4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] acetate;2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene?
The canonical SMILES for [4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] acetate;2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene is CC(=O)OCC(C)(C)C(=O)C(Br)Oc1ccc(Cl)cc1.Clc1ccc2c(Cl)c1O2.
What is the InChIKey of [4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] acetate;2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene?
The InChIKey is TVFQLMYKAUHWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClO4.C6H2Cl2O/c1-9(17)19-8-14(2,3)12(18)13(15)20-11-6-4-10(16)5-7-11;7-3-1-2-4-5(8)6(3)9-4/h4-7,13H,8H2,1-3H3;1-2H.
What are the key properties of [4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] acetate;2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene?
[4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] acetate;2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene has a molecular weight of 524.62 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] acetate;2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene is sourced from PubChem (CID 21319210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).