[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 4-bromobenzoate

C23H18BrNO4 — CID 2342428

IUPAC[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 4-bromobenzoate
SMILESCC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2ccc(Br)cc2)c2ccccc2)c1
InChIInChI=1S/C23H18BrNO4/c1-15(26)18-8-5-9-20(14-18)25-22(27)21(16-6-3-2-4-7-16)29-23(28)17-10-12-19(24)13-11-17/h2-14,21H,1H3,(H,25,27)/t21-/m0/s1
InChIKeyQUHOOSVPYIFRPM-NRFANRHFSA-N
MW452.30 g/mol
LogP5.19
Rot. Bonds6

About [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 4-bromobenzoate

[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 4-bromobenzoate (PubChem CID 2342428) has the molecular formula C23H18BrNO4 and a molecular weight of 452.30 g/mol. Its IUPAC name is [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 4-bromobenzoate.

Molecular Properties

Compound Name[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 4-bromobenzoate
PubChem CID2342428
Molecular FormulaC23H18BrNO4
Molecular Weight452.30 g/mol
Exact Mass451.04
IUPAC Name[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 4-bromobenzoate
SMILESCC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2ccc(Br)cc2)c2ccccc2)c1
InChIInChI=1S/C23H18BrNO4/c1-15(26)18-8-5-9-20(14-18)25-22(27)21(16-6-3-2-4-7-16)29-23(28)17-10-12-19(24)13-11-17/h2-14,21H,1H3,(H,25,27)/t21-/m0/s1
InChIKeyQUHOOSVPYIFRPM-NRFANRHFSA-N
XLogP5.19
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.30
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7789739
[(1R)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-hydroxy-3-methylbenzoate
CID 8814152
[2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2,4,5-trimethylfuran-3-carboxylate
CID 16570945
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-2-carboxylate
CID 7713467
[2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-methylquinoline-4-carboxylate
CID 16508788
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-3-carboxylate
CID 8606163
[2-(3-acetylanilino)-2-oxo-1-phenylethyl] pentanoate
CID 16540185
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate
CID 4803163
[2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-benzamidoacetate
CID 4104729
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-phenoxyacetate
CID 7980213
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-hydroxybenzoate
CID 2624663
(2R,3R)-2,3-dibenzoyloxy-4-(3-bromoanilino)-4-oxobutanoic acid
CID 126380985

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 4-bromobenzoate?
The IUPAC name of [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 4-bromobenzoate (CID 2342428) is [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 4-bromobenzoate.
What is the SMILES notation for [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 4-bromobenzoate?
The canonical SMILES for [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 4-bromobenzoate is CC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2ccc(Br)cc2)c2ccccc2)c1.
What is the InChIKey of [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 4-bromobenzoate?
The InChIKey is QUHOOSVPYIFRPM-NRFANRHFSA-N. The full InChI is InChI=1S/C23H18BrNO4/c1-15(26)18-8-5-9-20(14-18)25-22(27)21(16-6-3-2-4-7-16)29-23(28)17-10-12-19(24)13-11-17/h2-14,21H,1H3,(H,25,27)/t21-/m0/s1.
What are the key properties of [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 4-bromobenzoate?
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 4-bromobenzoate has a molecular weight of 452.30 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 4-bromobenzoate is sourced from PubChem (CID 2342428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).