ethyl 4-(4-bromo-3-methylphenoxy)-3-oxobutanoate

C13H15BrO4 — CID 83140810

IUPACethyl 4-(4-bromo-3-methylphenoxy)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C13H15BrO4/c1-3-17-13(16)7-10(15)8-18-11-4-5-12(14)9(2)6-11/h4-6H,3,7-8H2,1-2H3
InChIKeyKNAHKNLCDJFLNK-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.66
Rot. Bonds6

About ethyl 4-(4-bromo-3-methylphenoxy)-3-oxobutanoate

ethyl 4-(4-bromo-3-methylphenoxy)-3-oxobutanoate (PubChem CID 83140810) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is ethyl 4-(4-bromo-3-methylphenoxy)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-bromo-3-methylphenoxy)-3-oxobutanoate
PubChem CID83140810
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Nameethyl 4-(4-bromo-3-methylphenoxy)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C13H15BrO4/c1-3-17-13(16)7-10(15)8-18-11-4-5-12(14)9(2)6-11/h4-6H,3,7-8H2,1-2H3
InChIKeyKNAHKNLCDJFLNK-UHFFFAOYSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-amino-3-methylphenoxy)acetate;hydrochloride
CID 70346506
ethyl 4-(3,5-dimethylphenoxy)-3-oxobutanoate
CID 60643754
ethyl 4-(4-formylphenoxy)-3-oxobutanoate
CID 60643731
(4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate
CID 19179258
ethyl 4-(4-acetamidophenoxy)-3-oxobutanoate
CID 60643861
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-ethylphenoxy)acetohydrazide
CID 3376998
2-(4-bromo-3-methylphenoxy)-N-butan-2-ylacetamide
CID 2949556
ethyl 2-(3-bromo-4-hydroxyphenoxy)acetate
CID 57431966
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-4-(2-ethoxyethoxy)benzohydrazide
CID 17112781
5-bromo-N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-ethoxybenzohydrazide
CID 17353060
2-(4-bromo-3-methylphenoxy)-N-[[4-[[2-(4-bromo-3-methylphenoxy)acetyl]iminomethyl]phenyl]methylidene]acetamide
CID 4501172
2-(4-bromo-3-methylphenoxy)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 99951022

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromo-3-methylphenoxy)-3-oxobutanoate?
The IUPAC name of ethyl 4-(4-bromo-3-methylphenoxy)-3-oxobutanoate (CID 83140810) is ethyl 4-(4-bromo-3-methylphenoxy)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-bromo-3-methylphenoxy)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(4-bromo-3-methylphenoxy)-3-oxobutanoate is CCOC(=O)CC(=O)COc1ccc(Br)c(C)c1.
What is the InChIKey of ethyl 4-(4-bromo-3-methylphenoxy)-3-oxobutanoate?
The InChIKey is KNAHKNLCDJFLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-3-17-13(16)7-10(15)8-18-11-4-5-12(14)9(2)6-11/h4-6H,3,7-8H2,1-2H3.
What are the key properties of ethyl 4-(4-bromo-3-methylphenoxy)-3-oxobutanoate?
ethyl 4-(4-bromo-3-methylphenoxy)-3-oxobutanoate has a molecular weight of 315.16 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromo-3-methylphenoxy)-3-oxobutanoate is sourced from PubChem (CID 83140810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).