[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate

C23H20N2O6 — CID 42968431

IUPAC[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate
SMILESCC(OC(=O)COc1ccccc1[N+](=O)[O-])C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C23H20N2O6/c1-16(31-22(26)15-30-21-14-8-7-13-20(21)25(28)29)23(27)24-19-12-6-5-11-18(19)17-9-3-2-4-10-17/h2-14,16H,15H2,1H3,(H,24,27)
InChIKeyXLTGHXZFTZMDHN-UHFFFAOYSA-N
MW420.42 g/mol
LogP4.21
Rot. Bonds8

About [1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate

[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate (PubChem CID 42968431) has the molecular formula C23H20N2O6 and a molecular weight of 420.42 g/mol. Its IUPAC name is [1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate
PubChem CID42968431
Molecular FormulaC23H20N2O6
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC Name[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate
SMILESCC(OC(=O)COc1ccccc1[N+](=O)[O-])C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C23H20N2O6/c1-16(31-22(26)15-30-21-14-8-7-13-20(21)25(28)29)23(27)24-19-12-6-5-11-18(19)17-9-3-2-4-10-17/h2-14,16H,15H2,1H3,(H,24,27)
InChIKeyXLTGHXZFTZMDHN-UHFFFAOYSA-N
XLogP4.21
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-methoxyphenoxy)acetate
CID 7854072
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-chlorophenoxy)acetate
CID 7847274
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-ethoxyphenoxy)acetate
CID 7844573
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-phenoxyacetate
CID 7980293
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate
CID 4187033
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-formylphenoxy)acetate
CID 8608700
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenoxy)acetate
CID 9140232
[2-oxo-2-(2-phenylanilino)ethyl] 2-(2-nitrophenoxy)acetate
CID 7788820
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 7982032
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8609191
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791471
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 7788780

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate?
The IUPAC name of [1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate (CID 42968431) is [1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for [1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate?
The canonical SMILES for [1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate is CC(OC(=O)COc1ccccc1[N+](=O)[O-])C(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate?
The InChIKey is XLTGHXZFTZMDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6/c1-16(31-22(26)15-30-21-14-8-7-13-20(21)25(28)29)23(27)24-19-12-6-5-11-18(19)17-9-3-2-4-10-17/h2-14,16H,15H2,1H3,(H,24,27).
What are the key properties of [1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate?
[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate has a molecular weight of 420.42 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 42968431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).