[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate

C20H20BrNO4 — CID 7432714

IUPAC[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C20H20BrNO4/c1-20(2,3)19(25)22-16-9-7-13(8-10-16)17(23)12-26-18(24)14-5-4-6-15(21)11-14/h4-11H,12H2,1-3H3,(H,22,25)
InChIKeyHZMROHJNYDICQT-UHFFFAOYSA-N
MW418.29 g/mol
LogP4.47
Rot. Bonds5

About [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate

[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate (PubChem CID 7432714) has the molecular formula C20H20BrNO4 and a molecular weight of 418.29 g/mol. Its IUPAC name is [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate.

Molecular Properties

Compound Name[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate
PubChem CID7432714
Molecular FormulaC20H20BrNO4
Molecular Weight418.29 g/mol
Exact Mass417.06
IUPAC Name[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C20H20BrNO4/c1-20(2,3)19(25)22-16-9-7-13(8-10-16)17(23)12-26-18(24)14-5-4-6-15(21)11-14/h4-11H,12H2,1-3H3,(H,22,25)
InChIKeyHZMROHJNYDICQT-UHFFFAOYSA-N
XLogP4.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 7434203
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate
CID 7663009
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-bromobenzoate
CID 7433917
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,6-dichlorobenzoate
CID 7432891
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate
CID 7663305
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7432130
[2-(4-acetamidophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520958
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-bromobenzoate
CID 1218403
[2-(3-bromophenyl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2461783
[2-(3-bromophenyl)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873534
phenacyl 4-[(4-bromobenzoyl)amino]benzoate
CID 2265866
N-(4-bromophenyl)-3-(2,2-dimethylpropanoylamino)benzamide
CID 1368374

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate?
The IUPAC name of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate (CID 7432714) is [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate.
What is the SMILES notation for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate?
The canonical SMILES for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate is CC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate?
The InChIKey is HZMROHJNYDICQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO4/c1-20(2,3)19(25)22-16-9-7-13(8-10-16)17(23)12-26-18(24)14-5-4-6-15(21)11-14/h4-11H,12H2,1-3H3,(H,22,25).
What are the key properties of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate?
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate has a molecular weight of 418.29 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate is sourced from PubChem (CID 7432714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).