1-bromopropyl 2-(4-chlorophenoxy)-2-methylpropanoate

C13H16BrClO3 — CID 174991431

IUPAC1-bromopropyl 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCCC(Br)OC(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C13H16BrClO3/c1-4-11(14)17-12(16)13(2,3)18-10-7-5-9(15)6-8-10/h5-8,11H,4H2,1-3H3
InChIKeyQXPKELHNWGVNPF-UHFFFAOYSA-N
MW335.63 g/mol
LogP4.17
Rot. Bonds5

About 1-bromopropyl 2-(4-chlorophenoxy)-2-methylpropanoate

1-bromopropyl 2-(4-chlorophenoxy)-2-methylpropanoate (PubChem CID 174991431) has the molecular formula C13H16BrClO3 and a molecular weight of 335.63 g/mol. Its IUPAC name is 1-bromopropyl 2-(4-chlorophenoxy)-2-methylpropanoate.

Molecular Properties

Compound Name1-bromopropyl 2-(4-chlorophenoxy)-2-methylpropanoate
PubChem CID174991431
Molecular FormulaC13H16BrClO3
Molecular Weight335.63 g/mol
Exact Mass334.00
IUPAC Name1-bromopropyl 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCCC(Br)OC(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C13H16BrClO3/c1-4-11(14)17-12(16)13(2,3)18-10-7-5-9(15)6-8-10/h5-8,11H,4H2,1-3H3
InChIKeyQXPKELHNWGVNPF-UHFFFAOYSA-N
XLogP4.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.63
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7951044
propan-2-yl 2-[4-[1-(4-chlorophenyl)-1,2-dihydroxyethyl]phenoxy]-2-methylpropanoate
CID 100926057
[3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-2-hydroxypropyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 22768000
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7762659
CID 131878857
CID 131878857
2-(4-chlorophenoxy)-2-methylpropanoate
CID 6918953
propyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 71360491
(4-methoxyphenyl) 2-(4-chlorophenoxy)-2-methylpropanoate;propanoic acid
CID 174633025
tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 21299693
(2,3,4,5,6-pentafluorophenyl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 524789

Frequently Asked Questions

What is the IUPAC name of 1-bromopropyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The IUPAC name of 1-bromopropyl 2-(4-chlorophenoxy)-2-methylpropanoate (CID 174991431) is 1-bromopropyl 2-(4-chlorophenoxy)-2-methylpropanoate.
What is the SMILES notation for 1-bromopropyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The canonical SMILES for 1-bromopropyl 2-(4-chlorophenoxy)-2-methylpropanoate is CCC(Br)OC(=O)C(C)(C)Oc1ccc(Cl)cc1.
What is the InChIKey of 1-bromopropyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The InChIKey is QXPKELHNWGVNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO3/c1-4-11(14)17-12(16)13(2,3)18-10-7-5-9(15)6-8-10/h5-8,11H,4H2,1-3H3.
What are the key properties of 1-bromopropyl 2-(4-chlorophenoxy)-2-methylpropanoate?
1-bromopropyl 2-(4-chlorophenoxy)-2-methylpropanoate has a molecular weight of 335.63 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopropyl 2-(4-chlorophenoxy)-2-methylpropanoate is sourced from PubChem (CID 174991431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).