[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-acetyloxybenzoate

C23H17NO7 — CID 41313422

IUPAC[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)O[C@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H17NO7/c1-15(25)30-20-10-6-5-9-19(20)23(27)31-22(21(26)16-7-3-2-4-8-16)17-11-13-18(14-12-17)24(28)29/h2-14,22H,1H3/t22-/m0/s1
InChIKeyUUVJWSMUTJNACT-QFIPXVFZSA-N
MW419.39 g/mol
LogP4.30
Rot. Bonds7

About [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-acetyloxybenzoate

[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-acetyloxybenzoate (PubChem CID 41313422) has the molecular formula C23H17NO7 and a molecular weight of 419.39 g/mol. Its IUPAC name is [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-acetyloxybenzoate.

Molecular Properties

Compound Name[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-acetyloxybenzoate
PubChem CID41313422
Molecular FormulaC23H17NO7
Molecular Weight419.39 g/mol
Exact Mass419.10
IUPAC Name[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)O[C@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H17NO7/c1-15(25)30-20-10-6-5-9-19(20)23(27)31-22(21(26)16-7-3-2-4-8-16)17-11-13-18(14-12-17)24(28)29/h2-14,22H,1H3/t22-/m0/s1
InChIKeyUUVJWSMUTJNACT-QFIPXVFZSA-N
XLogP4.30
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-acetyloxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate
CID 2754201
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
CID 126179213
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-bromo-4-methylbenzoate
CID 126182621
[2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate
CID 815642
(2-oxo-1,2-diphenylethyl) 2-chloro-4-nitrobenzoate
CID 2936140
[(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-bromo-3-nitrobenzoate
CID 126188399
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(propanoylamino)benzoate
CID 126185035
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 4638333
(2R)-2-(4-nitrophenoxy)-1,2-diphenylethanone
CID 7816651
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(propanoylamino)acetate
CID 40604182

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-acetyloxybenzoate?
The IUPAC name of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-acetyloxybenzoate (CID 41313422) is [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-acetyloxybenzoate.
What is the SMILES notation for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-acetyloxybenzoate?
The canonical SMILES for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)O[C@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-acetyloxybenzoate?
The InChIKey is UUVJWSMUTJNACT-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H17NO7/c1-15(25)30-20-10-6-5-9-19(20)23(27)31-22(21(26)16-7-3-2-4-8-16)17-11-13-18(14-12-17)24(28)29/h2-14,22H,1H3/t22-/m0/s1.
What are the key properties of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-acetyloxybenzoate?
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-acetyloxybenzoate has a molecular weight of 419.39 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-acetyloxybenzoate is sourced from PubChem (CID 41313422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).