diethyl 2-[1-(4-bromophenyl)-2-methylpropan-2-yl]propanedioate

C17H23BrO4 — CID 15711983

IUPACdiethyl 2-[1-(4-bromophenyl)-2-methylpropan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)(C)Cc1ccc(Br)cc1
InChIInChI=1S/C17H23BrO4/c1-5-21-15(19)14(16(20)22-6-2)17(3,4)11-12-7-9-13(18)10-8-12/h7-10,14H,5-6,11H2,1-4H3
InChIKeyIVMZWLVVPLPZNE-UHFFFAOYSA-N
MW371.27 g/mol
LogP3.76
Rot. Bonds7

About diethyl 2-[1-(4-bromophenyl)-2-methylpropan-2-yl]propanedioate

diethyl 2-[1-(4-bromophenyl)-2-methylpropan-2-yl]propanedioate (PubChem CID 15711983) has the molecular formula C17H23BrO4 and a molecular weight of 371.27 g/mol. Its IUPAC name is diethyl 2-[1-(4-bromophenyl)-2-methylpropan-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(4-bromophenyl)-2-methylpropan-2-yl]propanedioate
PubChem CID15711983
Molecular FormulaC17H23BrO4
Molecular Weight371.27 g/mol
Exact Mass370.08
IUPAC Namediethyl 2-[1-(4-bromophenyl)-2-methylpropan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)(C)Cc1ccc(Br)cc1
InChIInChI=1S/C17H23BrO4/c1-5-21-15(19)14(16(20)22-6-2)17(3,4)11-12-7-9-13(18)10-8-12/h7-10,14H,5-6,11H2,1-4H3
InChIKeyIVMZWLVVPLPZNE-UHFFFAOYSA-N
XLogP3.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.27
LogP ≤ 53.76
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 (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
1-O-[(4-bromophenyl)methyl] 3-O-ethyl 2-ethylpropanedioate
CID 174418589
diethyl 2-[4-(4-bromophenyl)-2-methoxy-4-oxobutan-2-yl]propanedioate
CID 174507171
ethyl 2-(4-bromophenyl)-2-ethoxyacetate
CID 12714669
2-[(4-bromophenyl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid
CID 103974035
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl 2-[(4-bromophenyl)methylsulfinylamino]-3,3-dimethylbutanoate
CID 102130542
ethyl 4-(4-bromophenyl)-2-formyl-3-oxobutanoate
CID 10805112
3-(4-bromophenyl)-2-methyl-2-propoxypropanoic acid
CID 67305906
2-amino-N-[1-(4-bromophenyl)-2-methylpropan-2-yl]pentanamide;hydrochloride
CID 119317253
ethyl 2-(4-bromophenyl)butanoate
CID 57082745

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-(4-bromophenyl)-2-methylpropan-2-yl]propanedioate?
The IUPAC name of diethyl 2-[1-(4-bromophenyl)-2-methylpropan-2-yl]propanedioate (CID 15711983) is diethyl 2-[1-(4-bromophenyl)-2-methylpropan-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[1-(4-bromophenyl)-2-methylpropan-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[1-(4-bromophenyl)-2-methylpropan-2-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C(C)(C)Cc1ccc(Br)cc1.
What is the InChIKey of diethyl 2-[1-(4-bromophenyl)-2-methylpropan-2-yl]propanedioate?
The InChIKey is IVMZWLVVPLPZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO4/c1-5-21-15(19)14(16(20)22-6-2)17(3,4)11-12-7-9-13(18)10-8-12/h7-10,14H,5-6,11H2,1-4H3.
What are the key properties of diethyl 2-[1-(4-bromophenyl)-2-methylpropan-2-yl]propanedioate?
diethyl 2-[1-(4-bromophenyl)-2-methylpropan-2-yl]propanedioate has a molecular weight of 371.27 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(4-bromophenyl)-2-methylpropan-2-yl]propanedioate is sourced from PubChem (CID 15711983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).