[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-acetylphenoxy)propanoate

C19H17BrO5 — CID 2471598

IUPAC[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-acetylphenoxy)propanoate
SMILESCC(=O)c1ccc(O[C@@H](C)C(=O)OCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H17BrO5/c1-12(21)14-5-9-17(10-6-14)25-13(2)19(23)24-11-18(22)15-3-7-16(20)8-4-15/h3-10,13H,11H2,1-2H3/t13-/m0/s1
InChIKeyISPJHPIYUFIJHE-ZDUSSCGKSA-N
MW405.24 g/mol
LogP3.85
Rot. Bonds7

About [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-acetylphenoxy)propanoate

[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-acetylphenoxy)propanoate (PubChem CID 2471598) has the molecular formula C19H17BrO5 and a molecular weight of 405.24 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-acetylphenoxy)propanoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-acetylphenoxy)propanoate
PubChem CID2471598
Molecular FormulaC19H17BrO5
Molecular Weight405.24 g/mol
Exact Mass404.03
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-acetylphenoxy)propanoate
SMILESCC(=O)c1ccc(O[C@@H](C)C(=O)OCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H17BrO5/c1-12(21)14-5-9-17(10-6-14)25-13(2)19(23)24-11-18(22)15-3-7-16(20)8-4-15/h3-10,13H,11H2,1-2H3/t13-/m0/s1
InChIKeyISPJHPIYUFIJHE-ZDUSSCGKSA-N
XLogP3.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 2-(4-acetylphenoxy)propanoate
CID 4882816
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-tert-butylphenoxy)propanoate
CID 4121287
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 7742947
[2-(ethylcarbamoylamino)-2-oxoethyl] (2R)-2-(4-bromophenoxy)propanoate
CID 7754745
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 70590063
(2R)-2-(4-bromophenoxy)propanamide
CID 974910
1-(4-bromophenyl)ethanone;dimethyl carbonate
CID 163740245
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 51415222
(2R)-N-(4-bromophenyl)-2-(4-propanoylphenoxy)propanamide
CID 7788127
methyl 4-[[(2R)-2-(4-acetylphenoxy)propanoyl]oxymethyl]benzoate
CID 41050247
methyl 4-[2-(4-acetylphenoxy)propanoyloxymethyl]benzoate
CID 42899505
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-(4-methylphenoxy)propanoate
CID 46806159

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-acetylphenoxy)propanoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-acetylphenoxy)propanoate (CID 2471598) is [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-acetylphenoxy)propanoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-acetylphenoxy)propanoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-acetylphenoxy)propanoate is CC(=O)c1ccc(O[C@@H](C)C(=O)OCC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-acetylphenoxy)propanoate?
The InChIKey is ISPJHPIYUFIJHE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17BrO5/c1-12(21)14-5-9-17(10-6-14)25-13(2)19(23)24-11-18(22)15-3-7-16(20)8-4-15/h3-10,13H,11H2,1-2H3/t13-/m0/s1.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-acetylphenoxy)propanoate?
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-acetylphenoxy)propanoate has a molecular weight of 405.24 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(4-acetylphenoxy)propanoate is sourced from PubChem (CID 2471598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).