tert-butyl 4-(2-bromophenyl)-2,4-dioxobutanoate

C14H15BrO4 — CID 46190446

IUPACtert-butyl 4-(2-bromophenyl)-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)c1ccccc1Br
InChIInChI=1S/C14H15BrO4/c1-14(2,3)19-13(18)12(17)8-11(16)9-6-4-5-7-10(9)15/h4-7H,8H2,1-3H3
InChIKeyFRZRJUFGHSGYAH-UHFFFAOYSA-N
MW327.17 g/mol
LogP2.93
Rot. Bonds4

About tert-butyl 4-(2-bromophenyl)-2,4-dioxobutanoate

tert-butyl 4-(2-bromophenyl)-2,4-dioxobutanoate (PubChem CID 46190446) has the molecular formula C14H15BrO4 and a molecular weight of 327.17 g/mol. Its IUPAC name is tert-butyl 4-(2-bromophenyl)-2,4-dioxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-(2-bromophenyl)-2,4-dioxobutanoate
PubChem CID46190446
Molecular FormulaC14H15BrO4
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Nametert-butyl 4-(2-bromophenyl)-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)c1ccccc1Br
InChIInChI=1S/C14H15BrO4/c1-14(2,3)19-13(18)12(17)8-11(16)9-6-4-5-7-10(9)15/h4-7H,8H2,1-3H3
InChIKeyFRZRJUFGHSGYAH-UHFFFAOYSA-N
XLogP2.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[2-(2-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 89494811
1-(2-bromophenyl)-4,4-dimethylpentane-1,3-dione
CID 28896266
1-(2-bromophenyl)-3,3-dimethylbutan-1-one
CID 71135058
tert-butyl 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoate
CID 116836433
tert-butyl N-[4-(2-bromophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate
CID 104855081
tert-butyl N-[3-[2-[(2-bromobenzoyl)amino]ethylamino]-3-oxopropyl]carbamate
CID 108537195
1-(2-bromophenyl)-2-(2-methylbutan-2-yloxy)ethanone
CID 43800571
tert-butyl 4-(4-bromothiophen-2-yl)-2,4-dioxobutanoate
CID 116836436
2-bromo-1-(2-bromophenyl)ethanone
CID 2737522
tert-butyl 4-(3-chlorophenyl)-2,4-dioxobutanoate
CID 118069401
2-bromo-N-(2,2-dimethylpropanethioyl)benzamide
CID 15122719
methyl 2-(2-bromophenyl)-2-oxoacetate
CID 10890094

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-bromophenyl)-2,4-dioxobutanoate?
The IUPAC name of tert-butyl 4-(2-bromophenyl)-2,4-dioxobutanoate (CID 46190446) is tert-butyl 4-(2-bromophenyl)-2,4-dioxobutanoate.
What is the SMILES notation for tert-butyl 4-(2-bromophenyl)-2,4-dioxobutanoate?
The canonical SMILES for tert-butyl 4-(2-bromophenyl)-2,4-dioxobutanoate is CC(C)(C)OC(=O)C(=O)CC(=O)c1ccccc1Br.
What is the InChIKey of tert-butyl 4-(2-bromophenyl)-2,4-dioxobutanoate?
The InChIKey is FRZRJUFGHSGYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO4/c1-14(2,3)19-13(18)12(17)8-11(16)9-6-4-5-7-10(9)15/h4-7H,8H2,1-3H3.
What are the key properties of tert-butyl 4-(2-bromophenyl)-2,4-dioxobutanoate?
tert-butyl 4-(2-bromophenyl)-2,4-dioxobutanoate has a molecular weight of 327.17 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-bromophenyl)-2,4-dioxobutanoate is sourced from PubChem (CID 46190446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).