N-(4-chlorophenyl)-N-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-nitrobenzamide

C25H20ClN3O5 — CID 2580712

IUPACN-(4-chlorophenyl)-N-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-nitrobenzamide
SMILESO=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1
InChIInChI=1S/C25H20ClN3O5/c26-18-10-12-19(13-11-18)27(23(30)17-6-5-7-20(16-17)29(33)34)14-3-4-15-28-24(31)21-8-1-2-9-22(21)25(28)32/h1-2,5-13,16H,3-4,14-15H2
InChIKeyZDZNWRUBYPXKLS-UHFFFAOYSA-N
MW477.90 g/mol
LogP4.97
Rot. Bonds8

About N-(4-chlorophenyl)-N-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-nitrobenzamide

N-(4-chlorophenyl)-N-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-nitrobenzamide (PubChem CID 2580712) has the molecular formula C25H20ClN3O5 and a molecular weight of 477.90 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-nitrobenzamide
PubChem CID2580712
Molecular FormulaC25H20ClN3O5
Molecular Weight477.90 g/mol
Exact Mass477.11
IUPAC NameN-(4-chlorophenyl)-N-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-nitrobenzamide
SMILESO=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1
InChIInChI=1S/C25H20ClN3O5/c26-18-10-12-19(13-11-18)27(23(30)17-6-5-7-20(16-17)29(33)34)14-3-4-15-28-24(31)21-8-1-2-9-22(21)25(28)32/h1-2,5-13,16H,3-4,14-15H2
InChIKeyZDZNWRUBYPXKLS-UHFFFAOYSA-N
XLogP4.97
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.90
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-(4-chlorophenyl)-N-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-nitrobenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-nitrobenzamide?
The IUPAC name of N-(4-chlorophenyl)-N-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-nitrobenzamide (CID 2580712) is N-(4-chlorophenyl)-N-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-nitrobenzamide.
What is the SMILES notation for N-(4-chlorophenyl)-N-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-nitrobenzamide?
The canonical SMILES for N-(4-chlorophenyl)-N-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-nitrobenzamide is O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-N-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-nitrobenzamide?
The InChIKey is ZDZNWRUBYPXKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O5/c26-18-10-12-19(13-11-18)27(23(30)17-6-5-7-20(16-17)29(33)34)14-3-4-15-28-24(31)21-8-1-2-9-22(21)25(28)32/h1-2,5-13,16H,3-4,14-15H2.
What are the key properties of N-(4-chlorophenyl)-N-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-nitrobenzamide?
N-(4-chlorophenyl)-N-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-nitrobenzamide has a molecular weight of 477.90 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-[4-(1,3-dioxoisoindol-2-yl)butyl]-3-nitrobenzamide is sourced from PubChem (CID 2580712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).