[2-(2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate

C18H18N2O6 — CID 8524361

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
SMILESCOc1ccccc1CCC(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O6/c1-25-16-9-5-2-6-13(16)10-11-18(22)26-12-17(21)19-14-7-3-4-8-15(14)20(23)24/h2-9H,10-12H2,1H3,(H,19,21)
InChIKeyDKUWOPWBFNUCKD-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.72
Rot. Bonds8

About [2-(2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate

[2-(2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate (PubChem CID 8524361) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
PubChem CID8524361
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
SMILESCOc1ccccc1CCC(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O6/c1-25-16-9-5-2-6-13(16)10-11-18(22)26-12-17(21)19-14-7-3-4-8-15(14)20(23)24/h2-9H,10-12H2,1H3,(H,19,21)
InChIKeyDKUWOPWBFNUCKD-UHFFFAOYSA-N
XLogP2.72
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.72
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-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871005
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524359
2-(2-methoxyphenyl)-N-(2-nitrophenyl)acetamide
CID 3253389
[2-(2-chloroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871123
methyl 2-[[2-[3-(2-methoxyphenyl)propanoyloxy]acetyl]amino]benzoate
CID 7871156
[2-(2-nitroanilino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667082
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871146
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871120
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 8765919
[2-(2-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55427868
N,3-bis(2-methoxyphenyl)propanamide
CID 17394407
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
CID 8731416

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate (CID 8524361) is [2-(2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate is COc1ccccc1CCC(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The InChIKey is DKUWOPWBFNUCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-25-16-9-5-2-6-13(16)10-11-18(22)26-12-17(21)19-14-7-3-4-8-15(14)20(23)24/h2-9H,10-12H2,1H3,(H,19,21).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
[2-(2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate has a molecular weight of 358.35 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate is sourced from PubChem (CID 8524361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).