ethyl 2-(4-bromophenoxy)-3-methylbutanoate

C13H17BrO3 — CID 53269458

IUPACethyl 2-(4-bromophenoxy)-3-methylbutanoate
SMILESCCOC(=O)C(Oc1ccc(Br)cc1)C(C)C
InChIInChI=1S/C13H17BrO3/c1-4-16-13(15)12(9(2)3)17-11-7-5-10(14)6-8-11/h5-9,12H,4H2,1-3H3
InChIKeyCWFYCMFJEMLQGT-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.42
Rot. Bonds5

About ethyl 2-(4-bromophenoxy)-3-methylbutanoate

ethyl 2-(4-bromophenoxy)-3-methylbutanoate (PubChem CID 53269458) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is ethyl 2-(4-bromophenoxy)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4-bromophenoxy)-3-methylbutanoate
PubChem CID53269458
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Nameethyl 2-(4-bromophenoxy)-3-methylbutanoate
SMILESCCOC(=O)C(Oc1ccc(Br)cc1)C(C)C
InChIInChI=1S/C13H17BrO3/c1-4-16-13(15)12(9(2)3)17-11-7-5-10(14)6-8-11/h5-9,12H,4H2,1-3H3
InChIKeyCWFYCMFJEMLQGT-UHFFFAOYSA-N
XLogP3.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(4-bromophenoxy)-2-methylbutanoate
CID 146594180
(2R)-2-(4-bromophenoxy)propanamide
CID 974910
ethyl (2S)-2-(6-bromonaphthalen-2-yl)oxypropanoate
CID 57054525
2-(4-bromophenoxy)-N-(2-hydroxyethyl)-3-methylbutanamide
CID 78893181
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
(3-phenoxyphenyl)methyl 2-(4-bromophenoxy)-3-methylbutanoate
CID 10813628
ethyl (2S,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoate
CID 11436840
ethyl (3S)-3-(4-bromophenyl)butanoate
CID 90210718
diethyl 2,2-bis(4-bromophenoxy)propanedioate
CID 154094216
ethyl (2S)-2-(4-bromophenoxy)-4-phenylbutanoate
CID 67031076
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl 2-[2-(4-bromophenoxy)propanoyl-ethylamino]acetate
CID 61012258

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromophenoxy)-3-methylbutanoate?
The IUPAC name of ethyl 2-(4-bromophenoxy)-3-methylbutanoate (CID 53269458) is ethyl 2-(4-bromophenoxy)-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(4-bromophenoxy)-3-methylbutanoate?
The canonical SMILES for ethyl 2-(4-bromophenoxy)-3-methylbutanoate is CCOC(=O)C(Oc1ccc(Br)cc1)C(C)C.
What is the InChIKey of ethyl 2-(4-bromophenoxy)-3-methylbutanoate?
The InChIKey is CWFYCMFJEMLQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-4-16-13(15)12(9(2)3)17-11-7-5-10(14)6-8-11/h5-9,12H,4H2,1-3H3.
What are the key properties of ethyl 2-(4-bromophenoxy)-3-methylbutanoate?
ethyl 2-(4-bromophenoxy)-3-methylbutanoate has a molecular weight of 301.18 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromophenoxy)-3-methylbutanoate is sourced from PubChem (CID 53269458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).