ethyl 4-bromo-2,2-dimethyl-3-oxo-4-(4-phenylphenoxy)butanoate

C20H21BrO4 — CID 54093531

IUPACethyl 4-bromo-2,2-dimethyl-3-oxo-4-(4-phenylphenoxy)butanoate
SMILESCCOC(=O)C(C)(C)C(=O)C(Br)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H21BrO4/c1-4-24-19(23)20(2,3)17(22)18(21)25-16-12-10-15(11-13-16)14-8-6-5-7-9-14/h5-13,18H,4H2,1-3H3
InChIKeyMVNFQRMJENJIPR-UHFFFAOYSA-N
MW405.29 g/mol
LogP4.61
Rot. Bonds7

About ethyl 4-bromo-2,2-dimethyl-3-oxo-4-(4-phenylphenoxy)butanoate

ethyl 4-bromo-2,2-dimethyl-3-oxo-4-(4-phenylphenoxy)butanoate (PubChem CID 54093531) has the molecular formula C20H21BrO4 and a molecular weight of 405.29 g/mol. Its IUPAC name is ethyl 4-bromo-2,2-dimethyl-3-oxo-4-(4-phenylphenoxy)butanoate.

Molecular Properties

Compound Nameethyl 4-bromo-2,2-dimethyl-3-oxo-4-(4-phenylphenoxy)butanoate
PubChem CID54093531
Molecular FormulaC20H21BrO4
Molecular Weight405.29 g/mol
Exact Mass404.06
IUPAC Nameethyl 4-bromo-2,2-dimethyl-3-oxo-4-(4-phenylphenoxy)butanoate
SMILESCCOC(=O)C(C)(C)C(=O)C(Br)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H21BrO4/c1-4-24-19(23)20(2,3)17(22)18(21)25-16-12-10-15(11-13-16)14-8-6-5-7-9-14/h5-13,18H,4H2,1-3H3
InChIKeyMVNFQRMJENJIPR-UHFFFAOYSA-N
XLogP4.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.61
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

ethyl 2-(4-phenylphenoxy)propanoate
CID 10956576
1-bromo-3-methyl-1-(4-methylphenoxy)-3-phenylbutan-2-one
CID 88705320
ethyl 4-bromo-4-(2-cyclohexylphenoxy)-2,2-dimethyl-3-oxobutanoate
CID 54571467
ethyl 5-hydroxy-2,2,4-trimethyl-3-oxo-5-phenylpentanoate
CID 102242841
diethyl 2-methyl-2-[(4-phenylphenyl)methoxy]propanedioate
CID 67230867
ethyl 2-(4-phenylphenoxy)heptanoate
CID 154127822
propan-2-yl 4-bromo-4-(4-chlorophenoxy)-2,2-dimethyl-3-oxobutanoate
CID 54108532
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
1-fluoro-3,3-dimethyl-1-(4-phenylphenoxy)butan-2-one
CID 13078447
4-methyl-3-(4-phenylphenoxy)hexan-2-one
CID 67565039
3-ethoxy-3-oxo-2-[(4-phenylphenoxy)methyl]propanoic acid
CID 20773784
4-bromo-2,2-dimethyl-4-(2-methylphenoxy)-3-oxobutanoic acid
CID 20538631

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-2,2-dimethyl-3-oxo-4-(4-phenylphenoxy)butanoate?
The IUPAC name of ethyl 4-bromo-2,2-dimethyl-3-oxo-4-(4-phenylphenoxy)butanoate (CID 54093531) is ethyl 4-bromo-2,2-dimethyl-3-oxo-4-(4-phenylphenoxy)butanoate.
What is the SMILES notation for ethyl 4-bromo-2,2-dimethyl-3-oxo-4-(4-phenylphenoxy)butanoate?
The canonical SMILES for ethyl 4-bromo-2,2-dimethyl-3-oxo-4-(4-phenylphenoxy)butanoate is CCOC(=O)C(C)(C)C(=O)C(Br)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl 4-bromo-2,2-dimethyl-3-oxo-4-(4-phenylphenoxy)butanoate?
The InChIKey is MVNFQRMJENJIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrO4/c1-4-24-19(23)20(2,3)17(22)18(21)25-16-12-10-15(11-13-16)14-8-6-5-7-9-14/h5-13,18H,4H2,1-3H3.
What are the key properties of ethyl 4-bromo-2,2-dimethyl-3-oxo-4-(4-phenylphenoxy)butanoate?
ethyl 4-bromo-2,2-dimethyl-3-oxo-4-(4-phenylphenoxy)butanoate has a molecular weight of 405.29 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-2,2-dimethyl-3-oxo-4-(4-phenylphenoxy)butanoate is sourced from PubChem (CID 54093531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).