[2-(3-nitroanilino)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate

C19H20N2O6 — CID 8598010

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
SMILESCC(C)c1ccc(OCC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H20N2O6/c1-13(2)14-6-8-17(9-7-14)26-12-19(23)27-11-18(22)20-15-4-3-5-16(10-15)21(24)25/h3-10,13H,11-12H2,1-2H3,(H,20,22)
InChIKeyYZWYTAZDIHKZBG-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.28
Rot. Bonds8

About [2-(3-nitroanilino)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate

[2-(3-nitroanilino)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate (PubChem CID 8598010) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
PubChem CID8598010
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
SMILESCC(C)c1ccc(OCC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H20N2O6/c1-13(2)14-6-8-17(9-7-14)26-12-19(23)27-11-18(22)20-15-4-3-5-16(10-15)21(24)25/h3-10,13H,11-12H2,1-2H3,(H,20,22)
InChIKeyYZWYTAZDIHKZBG-UHFFFAOYSA-N
XLogP3.28
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.28
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

2-[4-[(2S)-butan-2-yl]phenoxy]-N-(3-nitrophenyl)acetamide
CID 918526
1-(3-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea
CID 18871027
[2-(3-chloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770548
[2-(3-nitroanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 8924638
2-(4-methoxyphenoxy)-N-(3-nitrophenyl)acetamide
CID 690203
[2-(3-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133424
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitrophenoxy)acetate
CID 7770386
[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 9060375
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770418
[2-(3-nitroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 2539798
2-(3,5-dimethylphenoxy)-N-(3-nitrophenyl)acetamide
CID 926852
[2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate
CID 2358702

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate (CID 8598010) is [2-(3-nitroanilino)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate is CC(C)c1ccc(OCC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate?
The InChIKey is YZWYTAZDIHKZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-13(2)14-6-8-17(9-7-14)26-12-19(23)27-11-18(22)20-15-4-3-5-16(10-15)21(24)25/h3-10,13H,11-12H2,1-2H3,(H,20,22).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate?
[2-(3-nitroanilino)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate has a molecular weight of 372.38 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 8598010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).