[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate

C17H16BrNO4 — CID 7834241

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
SMILESCc1ccc(NC(=O)COC(=O)[C@H](O)c2ccccc2)c(Br)c1
InChIInChI=1S/C17H16BrNO4/c1-11-7-8-14(13(18)9-11)19-15(20)10-23-17(22)16(21)12-5-3-2-4-6-12/h2-9,16,21H,10H2,1H3,(H,19,20)/t16-/m1/s1
InChIKeyQMZZUDMDLLAXKA-MRXNPFEDSA-N
MW378.22 g/mol
LogP2.97
Rot. Bonds5

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate (PubChem CID 7834241) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
PubChem CID7834241
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
SMILESCc1ccc(NC(=O)COC(=O)[C@H](O)c2ccccc2)c(Br)c1
InChIInChI=1S/C17H16BrNO4/c1-11-7-8-14(13(18)9-11)19-15(20)10-23-17(22)16(21)12-5-3-2-4-6-12/h2-9,16,21H,10H2,1H3,(H,19,20)/t16-/m1/s1
InChIKeyQMZZUDMDLLAXKA-MRXNPFEDSA-N
XLogP2.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7233343
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-hydroxy-2-phenylacetate
CID 16798756
2-[(Z)-benzylideneamino]oxy-N-(2-bromo-4-methylphenyl)acetamide
CID 7643958
N-(2-bromo-4-methylphenyl)-3-phenylbutanamide
CID 47096965
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860744
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834198
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 7834262
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7796359
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-hydroxy-2-phenylacetate
CID 23828313
4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239682
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950953
N-(2-bromo-4-methylphenyl)-2,2-diphenylacetamide
CID 1001609

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate (CID 7834241) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate is Cc1ccc(NC(=O)COC(=O)[C@H](O)c2ccccc2)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate?
The InChIKey is QMZZUDMDLLAXKA-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-11-7-8-14(13(18)9-11)19-15(20)10-23-17(22)16(21)12-5-3-2-4-6-12/h2-9,16,21H,10H2,1H3,(H,19,20)/t16-/m1/s1.
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate has a molecular weight of 378.22 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 7834241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).