[4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] N,N-dimethylcarbamate

C15H19BrClNO4 — CID 21319239

IUPAC[4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)OCC(C)(C)C(=O)C(Br)Oc1ccc(Cl)cc1
InChIInChI=1S/C15H19BrClNO4/c1-15(2,9-21-14(20)18(3)4)12(19)13(16)22-11-7-5-10(17)6-8-11/h5-8,13H,9H2,1-4H3
InChIKeyKWJMTYXNROIQIU-UHFFFAOYSA-N
MW392.68 g/mol
LogP3.73
Rot. Bonds6

About [4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] N,N-dimethylcarbamate

[4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] N,N-dimethylcarbamate (PubChem CID 21319239) has the molecular formula C15H19BrClNO4 and a molecular weight of 392.68 g/mol. Its IUPAC name is [4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] N,N-dimethylcarbamate
PubChem CID21319239
Molecular FormulaC15H19BrClNO4
Molecular Weight392.68 g/mol
Exact Mass391.02
IUPAC Name[4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)OCC(C)(C)C(=O)C(Br)Oc1ccc(Cl)cc1
InChIInChI=1S/C15H19BrClNO4/c1-15(2,9-21-14(20)18(3)4)12(19)13(16)22-11-7-5-10(17)6-8-11/h5-8,13H,9H2,1-4H3
InChIKeyKWJMTYXNROIQIU-UHFFFAOYSA-N
XLogP3.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.68
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] N,N-dimethylcarbamate?
The IUPAC name of [4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] N,N-dimethylcarbamate (CID 21319239) is [4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] N,N-dimethylcarbamate?
The canonical SMILES for [4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] N,N-dimethylcarbamate is CN(C)C(=O)OCC(C)(C)C(=O)C(Br)Oc1ccc(Cl)cc1.
What is the InChIKey of [4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] N,N-dimethylcarbamate?
The InChIKey is KWJMTYXNROIQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO4/c1-15(2,9-21-14(20)18(3)4)12(19)13(16)22-11-7-5-10(17)6-8-11/h5-8,13H,9H2,1-4H3.
What are the key properties of [4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] N,N-dimethylcarbamate?
[4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] N,N-dimethylcarbamate has a molecular weight of 392.68 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] N,N-dimethylcarbamate is sourced from PubChem (CID 21319239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).