[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

C25H19N3O7 — CID 55328105

IUPAC[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H19N3O7/c1-15-9-10-20(21(11-15)28(33)34)26-22(29)14-35-25(32)17-6-4-5-16(12-17)13-27-23(30)18-7-2-3-8-19(18)24(27)31/h2-12H,13-14H2,1H3,(H,26,29)
InChIKeySBDDNIJXMGTWMO-UHFFFAOYSA-N
MW473.44 g/mol
LogP3.49
Rot. Bonds7

About [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (PubChem CID 55328105) has the molecular formula C25H19N3O7 and a molecular weight of 473.44 g/mol. Its IUPAC name is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
PubChem CID55328105
Molecular FormulaC25H19N3O7
Molecular Weight473.44 g/mol
Exact Mass473.12
IUPAC Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H19N3O7/c1-15-9-10-20(21(11-15)28(33)34)26-22(29)14-35-25(32)17-6-4-5-16(12-17)13-27-23(30)18-7-2-3-8-19(18)24(27)31/h2-12H,13-14H2,1H3,(H,26,29)
InChIKeySBDDNIJXMGTWMO-UHFFFAOYSA-N
XLogP3.49
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 53.49
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]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-2-nitroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 7261163
[2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate
CID 7382112
[2-(tert-butylamino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 2682335
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 2682298
[2-(4-methylsulfonylanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 55468463
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7500942
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 7563108
[2-(dimethylamino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 2114986
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 7550596
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991481
[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 35588003

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (CID 55328105) is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.
What is the SMILES notation for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The canonical SMILES for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is Cc1ccc(NC(=O)COC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The InChIKey is SBDDNIJXMGTWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O7/c1-15-9-10-20(21(11-15)28(33)34)26-22(29)14-35-25(32)17-6-4-5-16(12-17)13-27-23(30)18-7-2-3-8-19(18)24(27)31/h2-12H,13-14H2,1H3,(H,26,29).
What are the key properties of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate has a molecular weight of 473.44 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is sourced from PubChem (CID 55328105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).