[2-(3-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate

C19H20N2O6 — CID 7167500

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
SMILESCc1cccc(OCCCC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H20N2O6/c1-14-5-2-8-17(11-14)26-10-4-9-19(23)27-13-18(22)20-15-6-3-7-16(12-15)21(24)25/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,20,22)
InChIKeyMTKNNBYFXJVGDO-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.24
Rot. Bonds9

About [2-(3-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate

[2-(3-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate (PubChem CID 7167500) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
PubChem CID7167500
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
SMILESCc1cccc(OCCCC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H20N2O6/c1-14-5-2-8-17(11-14)26-10-4-9-19(23)27-13-18(22)20-15-6-3-7-16(12-15)21(24)25/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,20,22)
InChIKeyMTKNNBYFXJVGDO-UHFFFAOYSA-N
XLogP3.24
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
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

[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147988
[2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147989
[2-(3-chloroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7167454
[2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 7212127
[2-(3-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856463
2-(3,5-dimethylphenoxy)-N-(3-nitrophenyl)acetamide
CID 926852
4-(3-bromophenoxy)-N-(3-nitrophenyl)butanamide
CID 7965665
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148015
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139373
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 8947436
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139425
[2-(3-nitroanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 8924638

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate (CID 7167500) is [2-(3-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate is Cc1cccc(OCCCC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The InChIKey is MTKNNBYFXJVGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-14-5-2-8-17(11-14)26-10-4-9-19(23)27-13-18(22)20-15-6-3-7-16(12-15)21(24)25/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,20,22).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
[2-(3-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate has a molecular weight of 372.38 g/mol, XLogP of 3.24, 9 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] 4-(3-methylphenoxy)butanoate is sourced from PubChem (CID 7167500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).