[2-(4-bromoanilino)-2-oxoethyl] 3,3-diphenylpropanoate

C23H20BrNO3 — CID 2335001

IUPAC[2-(4-bromoanilino)-2-oxoethyl] 3,3-diphenylpropanoate
SMILESO=C(COC(=O)CC(c1ccccc1)c1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C23H20BrNO3/c24-19-11-13-20(14-12-19)25-22(26)16-28-23(27)15-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,21H,15-16H2,(H,25,26)
InChIKeyVSWSTNRUEAYXNV-UHFFFAOYSA-N
MW438.32 g/mol
LogP5.15
Rot. Bonds7

About [2-(4-bromoanilino)-2-oxoethyl] 3,3-diphenylpropanoate

[2-(4-bromoanilino)-2-oxoethyl] 3,3-diphenylpropanoate (PubChem CID 2335001) has the molecular formula C23H20BrNO3 and a molecular weight of 438.32 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 3,3-diphenylpropanoate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] 3,3-diphenylpropanoate
PubChem CID2335001
Molecular FormulaC23H20BrNO3
Molecular Weight438.32 g/mol
Exact Mass437.06
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] 3,3-diphenylpropanoate
SMILESO=C(COC(=O)CC(c1ccccc1)c1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C23H20BrNO3/c24-19-11-13-20(14-12-19)25-22(26)16-28-23(27)15-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,21H,15-16H2,(H,25,26)
InChIKeyVSWSTNRUEAYXNV-UHFFFAOYSA-N
XLogP5.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.32
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-anilino-2-oxoethyl) 3,3-diphenylpropanoate
CID 7795395
[2-(4-methylanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 4847422
[2-(4-methoxyanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2335957
[2-(4-nitroanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 8752563
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7228166
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2364063
[2-(2-methoxyanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2356149
[2-(4-bromoanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2593861
[2-oxo-2-(4-phenylanilino)ethyl] 3-acetamido-3-phenylpropanoate
CID 5180670
[2-oxo-2-(4-phenylanilino)ethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 2120872
[2-(4-acetamidoanilino)-2-oxoethyl] 2,2-diphenylacetate
CID 8578956
[2-(4-bromoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2433197

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 3,3-diphenylpropanoate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 3,3-diphenylpropanoate (CID 2335001) is [2-(4-bromoanilino)-2-oxoethyl] 3,3-diphenylpropanoate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] 3,3-diphenylpropanoate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] 3,3-diphenylpropanoate is O=C(COC(=O)CC(c1ccccc1)c1ccccc1)Nc1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] 3,3-diphenylpropanoate?
The InChIKey is VSWSTNRUEAYXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO3/c24-19-11-13-20(14-12-19)25-22(26)16-28-23(27)15-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,21H,15-16H2,(H,25,26).
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] 3,3-diphenylpropanoate?
[2-(4-bromoanilino)-2-oxoethyl] 3,3-diphenylpropanoate has a molecular weight of 438.32 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] 3,3-diphenylpropanoate is sourced from PubChem (CID 2335001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).