[2-(4-nitrophenyl)-2-oxoethyl] 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylate

C23H15N3O7 — CID 23799802

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H15N3O7/c27-20(15-3-6-17(7-4-15)26(31)32)13-33-23(30)16-5-8-18-19(10-16)22(29)25(21(18)28)12-14-2-1-9-24-11-14/h1-11H,12-13H2
InChIKeyYBXIHVLFEFWFMZ-UHFFFAOYSA-N
MW445.39 g/mol
LogP2.83
Rot. Bonds7

About [2-(4-nitrophenyl)-2-oxoethyl] 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylate

[2-(4-nitrophenyl)-2-oxoethyl] 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylate (PubChem CID 23799802) has the molecular formula C23H15N3O7 and a molecular weight of 445.39 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylate
PubChem CID23799802
Molecular FormulaC23H15N3O7
Molecular Weight445.39 g/mol
Exact Mass445.09
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H15N3O7/c27-20(15-3-6-17(7-4-15)26(31)32)13-33-23(30)16-5-8-18-19(10-16)22(29)25(21(18)28)12-14-2-1-9-24-11-14/h1-11H,12-13H2
InChIKeyYBXIHVLFEFWFMZ-UHFFFAOYSA-N
XLogP2.83
TPSA136.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-nitrophenyl)-2-oxoethyl] 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-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] 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylate
CID 23796975
[2-(4-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16645533
[2-(4-nitrophenyl)-2-oxoethyl] 2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23791276
[2-(4-bromophenyl)-2-oxoethyl] 2-[4-(4-nitrophenyl)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3468196
[2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
CID 3094936
1,3-dioxo-N-phenyl-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 2993985
N-benzyl-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 1026487
2-benzyl-5-(3-nitrobenzoyl)isoindole-1,3-dione
CID 17362764
4-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]sulfonylbenzoate
CID 5078255
[2-(4-chlorophenyl)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 2682381
[2-(4-bromophenyl)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 4680222
[2-(4-nitrophenyl)-2-oxoethyl] 2-[4-(3,4-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3500094

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylate (CID 23799802) is [2-(4-nitrophenyl)-2-oxoethyl] 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylate is O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylate?
The InChIKey is YBXIHVLFEFWFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O7/c27-20(15-3-6-17(7-4-15)26(31)32)13-33-23(30)16-5-8-18-19(10-16)22(29)25(21(18)28)12-14-2-1-9-24-11-14/h1-11H,12-13H2.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylate?
[2-(4-nitrophenyl)-2-oxoethyl] 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylate has a molecular weight of 445.39 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxylate is sourced from PubChem (CID 23799802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).