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

C21H21N3O7 — CID 2285716

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-acetamidoanilino)-4-oxobutanoate
SMILESCC(=O)Nc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H21N3O7/c1-13-3-4-15(11-18(13)24(29)30)19(26)12-31-21(28)10-9-20(27)23-17-7-5-16(6-8-17)22-14(2)25/h3-8,11H,9-10,12H2,1-2H3,(H,22,25)(H,23,27)
InChIKeySAAOFNWYRQBAFU-UHFFFAOYSA-N
MW427.41 g/mol
LogP3.01
Rot. Bonds9

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

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-acetamidoanilino)-4-oxobutanoate (PubChem CID 2285716) has the molecular formula C21H21N3O7 and a molecular weight of 427.41 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-acetamidoanilino)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-acetamidoanilino)-4-oxobutanoate
PubChem CID2285716
Molecular FormulaC21H21N3O7
Molecular Weight427.41 g/mol
Exact Mass427.14
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-acetamidoanilino)-4-oxobutanoate
SMILESCC(=O)Nc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H21N3O7/c1-13-3-4-15(11-18(13)24(29)30)19(26)12-31-21(28)10-9-20(27)23-17-7-5-16(6-8-17)22-14(2)25/h3-8,11H,9-10,12H2,1-2H3,(H,22,25)(H,23,27)
InChIKeySAAOFNWYRQBAFU-UHFFFAOYSA-N
XLogP3.01
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 53.01
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-acetamidoanilino)-4-oxobutanoate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-acetamidoanilino)-4-oxobutanoate (CID 2285716) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-acetamidoanilino)-4-oxobutanoate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-acetamidoanilino)-4-oxobutanoate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-acetamidoanilino)-4-oxobutanoate is CC(=O)Nc1ccc(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-acetamidoanilino)-4-oxobutanoate?
The InChIKey is SAAOFNWYRQBAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O7/c1-13-3-4-15(11-18(13)24(29)30)19(26)12-31-21(28)10-9-20(27)23-17-7-5-16(6-8-17)22-14(2)25/h3-8,11H,9-10,12H2,1-2H3,(H,22,25)(H,23,27).
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-acetamidoanilino)-4-oxobutanoate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(4-acetamidoanilino)-4-oxobutanoate has a molecular weight of 427.41 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 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-acetamidoanilino)-4-oxobutanoate is sourced from PubChem (CID 2285716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).