[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate

C24H22N2O5 — CID 7752579

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccccc2Nc2cccc(C)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C24H22N2O5/c1-15-7-6-10-20(17(15)3)25-21-9-5-4-8-19(21)24(28)31-14-23(27)18-12-11-16(2)22(13-18)26(29)30/h4-13,25H,14H2,1-3H3
InChIKeyYUXGSXBLKDKSJE-UHFFFAOYSA-N
MW418.45 g/mol
LogP5.30
Rot. Bonds7

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate (PubChem CID 7752579) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
PubChem CID7752579
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccccc2Nc2cccc(C)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C24H22N2O5/c1-15-7-6-10-20(17(15)3)25-21-9-5-4-8-19(21)24(28)31-14-23(27)18-12-11-16(2)22(13-18)26(29)30/h4-13,25H,14H2,1-3H3
InChIKeyYUXGSXBLKDKSJE-UHFFFAOYSA-N
XLogP5.30
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 55.30
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'}

Analyze [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
CID 7440307
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658451
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7399166
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228497
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663226
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 7399343
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate
CID 7985964
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-(2-methylanilino)-5-oxopentanoate
CID 4671790
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98134948
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8629700

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate (CID 7752579) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate is Cc1ccc(C(=O)COC(=O)c2ccccc2Nc2cccc(C)c2C)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate?
The InChIKey is YUXGSXBLKDKSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-15-7-6-10-20(17(15)3)25-21-9-5-4-8-19(21)24(28)31-14-23(27)18-12-11-16(2)22(13-18)26(29)30/h4-13,25H,14H2,1-3H3.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate has a molecular weight of 418.45 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate is sourced from PubChem (CID 7752579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).