propan-2-yl 4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutanoate

C15H18BrClO4 — CID 54108532

IUPACpropan-2-yl 4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutanoate
SMILESCC(C)OC(=O)C(C)(C)C(=O)C(Br)Oc1ccc(Cl)cc1
InChIInChI=1S/C15H18BrClO4/c1-9(2)20-14(19)15(3,4)12(18)13(16)21-11-7-5-10(17)6-8-11/h5-9,13H,1-4H3
InChIKeyNFLAIYFPVYARNF-UHFFFAOYSA-N
MW377.66 g/mol
LogP3.99
Rot. Bonds6

About propan-2-yl 4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutanoate

propan-2-yl 4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutanoate (PubChem CID 54108532) has the molecular formula C15H18BrClO4 and a molecular weight of 377.66 g/mol. Its IUPAC name is propan-2-yl 4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutanoate
PubChem CID54108532
Molecular FormulaC15H18BrClO4
Molecular Weight377.66 g/mol
Exact Mass376.01
IUPAC Namepropan-2-yl 4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutanoate
SMILESCC(C)OC(=O)C(C)(C)C(=O)C(Br)Oc1ccc(Cl)cc1
InChIInChI=1S/C15H18BrClO4/c1-9(2)20-14(19)15(3,4)12(18)13(16)21-11-7-5-10(17)6-8-11/h5-9,13H,1-4H3
InChIKeyNFLAIYFPVYARNF-UHFFFAOYSA-N
XLogP3.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.66
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutyl] N,N-dimethylcarbamate
CID 21319239
ethyl 4-bromo-2,2-dimethyl-3-oxo-4-(4-phenylphenoxy)butanoate
CID 54093531
[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
(2R,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoic acid
CID 131860776
propan-2-yl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
CID 3054658
propan-2-yl 2-[4-[1-(4-chlorophenyl)-1,2-dihydroxyethyl]phenoxy]-2-methylpropanoate
CID 100926057
2-(4-chlorophenoxy)propanoic acid;2,2-dichloropropanoic acid
CID 67571013
2-(4-chlorophenoxy)propanoate
CID 4556388
1-bromopropyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 174991431
2-bromo-2-(4-chlorophenoxy)-N,N-bis(prop-2-enyl)acetamide
CID 13025695
(2S)-N-tert-butyl-2-[4-(4-chlorobenzoyl)phenoxy]propanamide
CID 8887369
1-chloro-1-(4-chlorophenoxy)-3-methylbutan-2-one
CID 551336

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutanoate?
The IUPAC name of propan-2-yl 4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutanoate (CID 54108532) is propan-2-yl 4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutanoate.
What is the SMILES notation for propan-2-yl 4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutanoate?
The canonical SMILES for propan-2-yl 4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutanoate is CC(C)OC(=O)C(C)(C)C(=O)C(Br)Oc1ccc(Cl)cc1.
What is the InChIKey of propan-2-yl 4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutanoate?
The InChIKey is NFLAIYFPVYARNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClO4/c1-9(2)20-14(19)15(3,4)12(18)13(16)21-11-7-5-10(17)6-8-11/h5-9,13H,1-4H3.
What are the key properties of propan-2-yl 4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutanoate?
propan-2-yl 4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutanoate has a molecular weight of 377.66 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutanoate is sourced from PubChem (CID 54108532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).