[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-bromo-4-methylbenzoate

C22H16BrNO5 — CID 126182621

IUPAC[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-bromo-4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H](C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C22H16BrNO5/c1-14-7-8-17(13-19(14)23)22(26)29-21(20(25)15-5-3-2-4-6-15)16-9-11-18(12-10-16)24(27)28/h2-13,21H,1H3/t21-/m0/s1
InChIKeyLBSYHHXZUPOKOV-NRFANRHFSA-N
MW454.28 g/mol
LogP5.45
Rot. Bonds6

About [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-bromo-4-methylbenzoate

[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-bromo-4-methylbenzoate (PubChem CID 126182621) has the molecular formula C22H16BrNO5 and a molecular weight of 454.28 g/mol. Its IUPAC name is [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-bromo-4-methylbenzoate.

Molecular Properties

Compound Name[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-bromo-4-methylbenzoate
PubChem CID126182621
Molecular FormulaC22H16BrNO5
Molecular Weight454.28 g/mol
Exact Mass453.02
IUPAC Name[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-bromo-4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H](C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C22H16BrNO5/c1-14-7-8-17(13-19(14)23)22(26)29-21(20(25)15-5-3-2-4-6-15)16-9-11-18(12-10-16)24(27)28/h2-13,21H,1H3/t21-/m0/s1
InChIKeyLBSYHHXZUPOKOV-NRFANRHFSA-N
XLogP5.45
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.28
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-bromo-3-nitrobenzoate
CID 126188399
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
CID 126179213
[(1R)-2-oxo-1,2-diphenylethyl] 4-bromo-3-nitrobenzoate
CID 1336717
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate
CID 2754201
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-methyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 126188495
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate
CID 126190529
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[1,1,1,3,3,3-hexafluoro-2-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenyl]propan-2-yl]benzoate
CID 126183415
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(propanoylamino)benzoate
CID 126185035
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate
CID 126182165
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-acetyloxybenzoate
CID 41313422
(4-nitrophenyl) 3-bromo-4-methylbenzoate
CID 23011071
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[[2-(2-methylphenoxy)acetyl]amino]benzoate
CID 126185892

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-bromo-4-methylbenzoate?
The IUPAC name of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-bromo-4-methylbenzoate (CID 126182621) is [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-bromo-4-methylbenzoate.
What is the SMILES notation for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-bromo-4-methylbenzoate?
The canonical SMILES for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-bromo-4-methylbenzoate is Cc1ccc(C(=O)O[C@H](C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1Br.
What is the InChIKey of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-bromo-4-methylbenzoate?
The InChIKey is LBSYHHXZUPOKOV-NRFANRHFSA-N. The full InChI is InChI=1S/C22H16BrNO5/c1-14-7-8-17(13-19(14)23)22(26)29-21(20(25)15-5-3-2-4-6-15)16-9-11-18(12-10-16)24(27)28/h2-13,21H,1H3/t21-/m0/s1.
What are the key properties of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-bromo-4-methylbenzoate?
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-bromo-4-methylbenzoate has a molecular weight of 454.28 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-bromo-4-methylbenzoate is sourced from PubChem (CID 126182621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).