[(1R)-2-oxo-1,2-diphenylethyl] 4-bromo-3-nitrobenzoate

C21H14BrNO5 — CID 1336717

IUPAC[(1R)-2-oxo-1,2-diphenylethyl] 4-bromo-3-nitrobenzoate
SMILESO=C(O[C@@H](C(=O)c1ccccc1)c1ccccc1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C21H14BrNO5/c22-17-12-11-16(13-18(17)23(26)27)21(25)28-20(15-9-5-2-6-10-15)19(24)14-7-3-1-4-8-14/h1-13,20H/t20-/m1/s1
InChIKeyOHUZSSSCEGHIIB-HXUWFJFHSA-N
MW440.25 g/mol
LogP5.14
Rot. Bonds6

About [(1R)-2-oxo-1,2-diphenylethyl] 4-bromo-3-nitrobenzoate

[(1R)-2-oxo-1,2-diphenylethyl] 4-bromo-3-nitrobenzoate (PubChem CID 1336717) has the molecular formula C21H14BrNO5 and a molecular weight of 440.25 g/mol. Its IUPAC name is [(1R)-2-oxo-1,2-diphenylethyl] 4-bromo-3-nitrobenzoate.

Molecular Properties

Compound Name[(1R)-2-oxo-1,2-diphenylethyl] 4-bromo-3-nitrobenzoate
PubChem CID1336717
Molecular FormulaC21H14BrNO5
Molecular Weight440.25 g/mol
Exact Mass439.01
IUPAC Name[(1R)-2-oxo-1,2-diphenylethyl] 4-bromo-3-nitrobenzoate
SMILESO=C(O[C@@H](C(=O)c1ccccc1)c1ccccc1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C21H14BrNO5/c22-17-12-11-16(13-18(17)23(26)27)21(25)28-20(15-9-5-2-6-10-15)19(24)14-7-3-1-4-8-14/h1-13,20H/t20-/m1/s1
InChIKeyOHUZSSSCEGHIIB-HXUWFJFHSA-N
XLogP5.14
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.25
LogP ≤ 55.14
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] 3-bromo-4-methylbenzoate
CID 126182621
(2-oxo-1,2-diphenylethyl) 2,5-dibromobenzoate
CID 4126721
phenacyl 4-bromo-3-nitrobenzoate
CID 1422605
(2-oxo-1,2-diphenylethyl) 3,4-dihydroxybenzoate
CID 23738197
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
CID 126179213
(2-oxo-1,2-diphenylethyl) 2-chloro-4-nitrobenzoate
CID 2936140
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262210
(2-oxo-1,2-diphenylethyl) 3,4-dimethoxybenzoate
CID 19132863
[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate
CID 2360889
2-phenoxyethyl 4-bromo-3-nitrobenzoate
CID 7363278
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-bromo-3-nitrobenzoate
CID 9459187

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxo-1,2-diphenylethyl] 4-bromo-3-nitrobenzoate?
The IUPAC name of [(1R)-2-oxo-1,2-diphenylethyl] 4-bromo-3-nitrobenzoate (CID 1336717) is [(1R)-2-oxo-1,2-diphenylethyl] 4-bromo-3-nitrobenzoate.
What is the SMILES notation for [(1R)-2-oxo-1,2-diphenylethyl] 4-bromo-3-nitrobenzoate?
The canonical SMILES for [(1R)-2-oxo-1,2-diphenylethyl] 4-bromo-3-nitrobenzoate is O=C(O[C@@H](C(=O)c1ccccc1)c1ccccc1)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of [(1R)-2-oxo-1,2-diphenylethyl] 4-bromo-3-nitrobenzoate?
The InChIKey is OHUZSSSCEGHIIB-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H14BrNO5/c22-17-12-11-16(13-18(17)23(26)27)21(25)28-20(15-9-5-2-6-10-15)19(24)14-7-3-1-4-8-14/h1-13,20H/t20-/m1/s1.
What are the key properties of [(1R)-2-oxo-1,2-diphenylethyl] 4-bromo-3-nitrobenzoate?
[(1R)-2-oxo-1,2-diphenylethyl] 4-bromo-3-nitrobenzoate has a molecular weight of 440.25 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxo-1,2-diphenylethyl] 4-bromo-3-nitrobenzoate is sourced from PubChem (CID 1336717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).