[2-(3-nitrophenyl)-2-oxoethyl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

C24H15ClN2O7 — CID 1216476

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4cccc([N+](=O)[O-])c4)cc3C2=O)cc1Cl
InChIInChI=1S/C24H15ClN2O7/c1-13-5-7-16(11-20(13)25)26-22(29)18-8-6-15(10-19(18)23(26)30)24(31)34-12-21(28)14-3-2-4-17(9-14)27(32)33/h2-11H,12H2,1H3
InChIKeyNPKBGWBNWYHQMI-UHFFFAOYSA-N
MW478.84 g/mol
LogP4.40
Rot. Bonds6

About [2-(3-nitrophenyl)-2-oxoethyl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

[2-(3-nitrophenyl)-2-oxoethyl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 1216476) has the molecular formula C24H15ClN2O7 and a molecular weight of 478.84 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID1216476
Molecular FormulaC24H15ClN2O7
Molecular Weight478.84 g/mol
Exact Mass478.06
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4cccc([N+](=O)[O-])c4)cc3C2=O)cc1Cl
InChIInChI=1S/C24H15ClN2O7/c1-13-5-7-16(11-20(13)25)26-22(29)18-8-6-15(10-19(18)23(26)30)24(31)34-12-21(28)14-3-2-4-17(9-14)27(32)33/h2-11H,12H2,1H3
InChIKeyNPKBGWBNWYHQMI-UHFFFAOYSA-N
XLogP4.40
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.84
LogP ≤ 54.40
H-Bond Donors ≤ 50
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-(3-nitrophenyl)-2-oxoethyl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate 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-(3-nitrophenyl)-2-oxoethyl] 2-(2,3-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1216472
[2-(4-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16645533
(3,3-dimethyl-2-oxobutyl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1218325
[2-(4-nitrophenyl)-2-oxoethyl] 2-[4-(3,4-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3500094
[2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126188950
[2-(3-nitrophenyl)-2-oxoethyl] 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylate
CID 23796975
[2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate
CID 2899159
[2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-nitrophenyl)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3468196
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[3-[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 23963966
[2-(3-nitrophenyl)-2-oxoethyl] 2-[(2R)-4-methylsulfonyl-1-[2-(3-nitrophenyl)-2-oxoethoxy]-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 126186846
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185598
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185444

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 1216476) is [2-(3-nitrophenyl)-2-oxoethyl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4cccc([N+](=O)[O-])c4)cc3C2=O)cc1Cl.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is NPKBGWBNWYHQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN2O7/c1-13-5-7-16(11-20(13)25)26-22(29)18-8-6-15(10-19(18)23(26)30)24(31)34-12-21(28)14-3-2-4-17(9-14)27(32)33/h2-11H,12H2,1H3.
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
[2-(3-nitrophenyl)-2-oxoethyl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 478.84 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 1216476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).