diethyl 2-[4-(4-bromophenyl)-2-methoxy-4-oxobutan-2-yl]propanedioate

C18H23BrO6 — CID 174507171

IUPACdiethyl 2-[4-(4-bromophenyl)-2-methoxy-4-oxobutan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)(CC(=O)c1ccc(Br)cc1)OC
InChIInChI=1S/C18H23BrO6/c1-5-24-16(21)15(17(22)25-6-2)18(3,23-4)11-14(20)12-7-9-13(19)10-8-12/h7-10,15H,5-6,11H2,1-4H3
InChIKeyRZFIEHUIPFDAQY-UHFFFAOYSA-N
MW415.28 g/mol
LogP3.17
Rot. Bonds9

About diethyl 2-[4-(4-bromophenyl)-2-methoxy-4-oxobutan-2-yl]propanedioate

diethyl 2-[4-(4-bromophenyl)-2-methoxy-4-oxobutan-2-yl]propanedioate (PubChem CID 174507171) has the molecular formula C18H23BrO6 and a molecular weight of 415.28 g/mol. Its IUPAC name is diethyl 2-[4-(4-bromophenyl)-2-methoxy-4-oxobutan-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-(4-bromophenyl)-2-methoxy-4-oxobutan-2-yl]propanedioate
PubChem CID174507171
Molecular FormulaC18H23BrO6
Molecular Weight415.28 g/mol
Exact Mass414.07
IUPAC Namediethyl 2-[4-(4-bromophenyl)-2-methoxy-4-oxobutan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)(CC(=O)c1ccc(Br)cc1)OC
InChIInChI=1S/C18H23BrO6/c1-5-24-16(21)15(17(22)25-6-2)18(3,23-4)11-14(20)12-7-9-13(19)10-8-12/h7-10,15H,5-6,11H2,1-4H3
InChIKeyRZFIEHUIPFDAQY-UHFFFAOYSA-N
XLogP3.17
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[1-(4-bromophenyl)-2-methylpropan-2-yl]propanedioate
CID 15711983
ethyl 4-(4-bromophenyl)-2-cyano-4-oxobutanoate
CID 69499784
ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
CID 144556613
ethyl (2R)-2-amino-2-(4-bromophenyl)propanoate
CID 10730860
ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine
CID 123826611
ethyl (2R)-2-acetyl-2-methyl-4-(4-methylphenyl)-4-oxobutanoate
CID 138975394
ethyl 2-[(4-bromobenzoyl)amino]propanoate
CID 19166830
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl 2-(4-bromophenoxy)-3-methylbutanoate
CID 53269458
3-amino-1-(4-bromophenyl)-4-methoxybutan-1-one
CID 112629826
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-ethylhexanoate
CID 2349839
[2-(4-bromophenyl)-2-oxoethyl] (2R)-2-ethylhexanoate
CID 2349838

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(4-bromophenyl)-2-methoxy-4-oxobutan-2-yl]propanedioate?
The IUPAC name of diethyl 2-[4-(4-bromophenyl)-2-methoxy-4-oxobutan-2-yl]propanedioate (CID 174507171) is diethyl 2-[4-(4-bromophenyl)-2-methoxy-4-oxobutan-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[4-(4-bromophenyl)-2-methoxy-4-oxobutan-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[4-(4-bromophenyl)-2-methoxy-4-oxobutan-2-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C(C)(CC(=O)c1ccc(Br)cc1)OC.
What is the InChIKey of diethyl 2-[4-(4-bromophenyl)-2-methoxy-4-oxobutan-2-yl]propanedioate?
The InChIKey is RZFIEHUIPFDAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrO6/c1-5-24-16(21)15(17(22)25-6-2)18(3,23-4)11-14(20)12-7-9-13(19)10-8-12/h7-10,15H,5-6,11H2,1-4H3.
What are the key properties of diethyl 2-[4-(4-bromophenyl)-2-methoxy-4-oxobutan-2-yl]propanedioate?
diethyl 2-[4-(4-bromophenyl)-2-methoxy-4-oxobutan-2-yl]propanedioate has a molecular weight of 415.28 g/mol, XLogP of 3.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(4-bromophenyl)-2-methoxy-4-oxobutan-2-yl]propanedioate is sourced from PubChem (CID 174507171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).