[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate

C20H22N2O7 — CID 7856573

IUPAC[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate
SMILESCCOc1ccccc1OCCC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C20H22N2O7/c1-3-27-17-6-4-5-7-18(17)28-11-10-20(24)29-13-19(23)21-16-12-15(22(25)26)9-8-14(16)2/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,23)
InChIKeyCBUFBNUKOPGTNI-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.25
Rot. Bonds10

About [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate (PubChem CID 7856573) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate.

Molecular Properties

Compound Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate
PubChem CID7856573
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate
SMILESCCOc1ccccc1OCCC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C20H22N2O7/c1-3-27-17-6-4-5-7-18(17)28-11-10-20(24)29-13-19(23)21-16-12-15(22(25)26)9-8-14(16)2/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,23)
InChIKeyCBUFBNUKOPGTNI-UHFFFAOYSA-N
XLogP3.25
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841631
2-(2-acetylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 7859185
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7890967
methyl 2-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate
CID 7763962
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 7828504
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7811029
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 8607719
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864340
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 7844454
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 7855424
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate
CID 7856618
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4141908

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate?
The IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate (CID 7856573) is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate.
What is the SMILES notation for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate?
The canonical SMILES for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate is CCOc1ccccc1OCCC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate?
The InChIKey is CBUFBNUKOPGTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-3-27-17-6-4-5-7-18(17)28-11-10-20(24)29-13-19(23)21-16-12-15(22(25)26)9-8-14(16)2/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,23).
What are the key properties of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate?
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate has a molecular weight of 402.40 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate is sourced from PubChem (CID 7856573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).