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

C25H23NO6 — CID 126190529

IUPAC[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)O[C@H](C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H23NO6/c1-2-3-17-31-22-15-11-20(12-16-22)25(28)32-24(23(27)18-7-5-4-6-8-18)19-9-13-21(14-10-19)26(29)30/h4-16,24H,2-3,17H2,1H3/t24-/m0/s1
InChIKeyWPKVZQDCZAROKZ-DEOSSOPVSA-N
MW433.46 g/mol
LogP5.55
Rot. Bonds10

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

[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate (PubChem CID 126190529) has the molecular formula C25H23NO6 and a molecular weight of 433.46 g/mol. Its IUPAC name is [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate
PubChem CID126190529
Molecular FormulaC25H23NO6
Molecular Weight433.46 g/mol
Exact Mass433.15
IUPAC Name[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)O[C@H](C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H23NO6/c1-2-3-17-31-22-15-11-20(12-16-22)25(28)32-24(23(27)18-7-5-4-6-8-18)19-9-13-21(14-10-19)26(29)30/h4-16,24H,2-3,17H2,1H3/t24-/m0/s1
InChIKeyWPKVZQDCZAROKZ-DEOSSOPVSA-N
XLogP5.55
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.46
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
CID 126179213
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate
CID 126189583
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate
CID 126182165
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-(propanoylamino)benzoate
CID 126185035
[1-(4-nitrophenyl)-2-oxo-2-phenylethyl] acetate
CID 2754201
[(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
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-bromo-4-methylbenzoate
CID 126182621
(2-ethenylidene-1-phenylhexyl) 4-nitrobenzoate
CID 53236048
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[[2-(2-methylphenoxy)acetyl]amino]benzoate
CID 126185892
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-bromo-3-nitrobenzoate
CID 126188399
(2R)-2-(4-nitrophenoxy)-1,2-diphenylethanone
CID 7816651
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-acetyloxybenzoate
CID 41313422

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate?
The IUPAC name of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate (CID 126190529) is [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate.
What is the SMILES notation for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate?
The canonical SMILES for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)O[C@H](C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate?
The InChIKey is WPKVZQDCZAROKZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H23NO6/c1-2-3-17-31-22-15-11-20(12-16-22)25(28)32-24(23(27)18-7-5-4-6-8-18)19-9-13-21(14-10-19)26(29)30/h4-16,24H,2-3,17H2,1H3/t24-/m0/s1.
What are the key properties of [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate?
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate has a molecular weight of 433.46 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate is sourced from PubChem (CID 126190529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).