[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate

C21H22N2O7 — CID 7196168

IUPAC[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
SMILESCC(=O)c1ccc(OCCCC(=O)OCC(=O)Nc2c(C)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H22N2O7/c1-14-5-3-6-18(23(27)28)21(14)22-19(25)13-30-20(26)7-4-12-29-17-10-8-16(9-11-17)15(2)24/h3,5-6,8-11H,4,7,12-13H2,1-2H3,(H,22,25)
InChIKeyCEFVOWSCRUNBGO-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.45
Rot. Bonds10

About [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate

[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate (PubChem CID 7196168) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate.

Molecular Properties

Compound Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
PubChem CID7196168
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
SMILESCC(=O)c1ccc(OCCCC(=O)OCC(=O)Nc2c(C)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H22N2O7/c1-14-5-3-6-18(23(27)28)21(14)22-19(25)13-30-20(26)7-4-12-29-17-10-8-16(9-11-17)15(2)24/h3,5-6,8-11H,4,7,12-13H2,1-2H3,(H,22,25)
InChIKeyCEFVOWSCRUNBGO-UHFFFAOYSA-N
XLogP3.45
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-3-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 31655035
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 7146976
[2-(2-cyanoanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7196431
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 8759430
[2-(2-carbamoylanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7196596
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841558
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 7853890
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7196243
2-[4-(4-cyanophenyl)phenoxy]-N-(2-methyl-6-nitrophenyl)acetamide
CID 4789874
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7509067
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8021074
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 7729363

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
The IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate (CID 7196168) is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate.
What is the SMILES notation for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
The canonical SMILES for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate is CC(=O)c1ccc(OCCCC(=O)OCC(=O)Nc2c(C)cccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
The InChIKey is CEFVOWSCRUNBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-14-5-3-6-18(23(27)28)21(14)22-19(25)13-30-20(26)7-4-12-29-17-10-8-16(9-11-17)15(2)24/h3,5-6,8-11H,4,7,12-13H2,1-2H3,(H,22,25).
What are the key properties of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate has a molecular weight of 414.41 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate is sourced from PubChem (CID 7196168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).