[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyanilino)-4-oxobutanoate

C21H22N2O7 — CID 2283989

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyanilino)-4-oxobutanoate
SMILESCCOc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H22N2O7/c1-3-29-17-8-6-16(7-9-17)22-20(25)10-11-21(26)30-13-19(24)15-5-4-14(2)18(12-15)23(27)28/h4-9,12H,3,10-11,13H2,1-2H3,(H,22,25)
InChIKeyGCSRUPUOORDKJR-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.45
Rot. Bonds10

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyanilino)-4-oxobutanoate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyanilino)-4-oxobutanoate (PubChem CID 2283989) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyanilino)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyanilino)-4-oxobutanoate
PubChem CID2283989
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyanilino)-4-oxobutanoate
SMILESCCOc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H22N2O7/c1-3-29-17-8-6-16(7-9-17)22-20(25)10-11-21(26)30-13-19(24)15-5-4-14(2)18(12-15)23(27)28/h4-9,12H,3,10-11,13H2,1-2H3,(H,22,25)
InChIKeyGCSRUPUOORDKJR-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-4-methyl-3-nitrobenzamide
CID 26774419
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7813177
[2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 19645359
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 9140356
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate
CID 19644714
N-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1336942
[4-[2-[5-(4-ethoxyanilino)-5-oxopentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate
CID 3279229
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-(2-methylanilino)-5-oxopentanoate
CID 4671790
[2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781677
N'-(4-ethoxybenzoyl)-4-methyl-3-nitrobenzohydrazide
CID 26187335
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
CID 29143794
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212505

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyanilino)-4-oxobutanoate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyanilino)-4-oxobutanoate (CID 2283989) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyanilino)-4-oxobutanoate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyanilino)-4-oxobutanoate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyanilino)-4-oxobutanoate is CCOc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyanilino)-4-oxobutanoate?
The InChIKey is GCSRUPUOORDKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-3-29-17-8-6-16(7-9-17)22-20(25)10-11-21(26)30-13-19(24)15-5-4-14(2)18(12-15)23(27)28/h4-9,12H,3,10-11,13H2,1-2H3,(H,22,25).
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyanilino)-4-oxobutanoate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyanilino)-4-oxobutanoate 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-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-ethoxyanilino)-4-oxobutanoate is sourced from PubChem (CID 2283989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).