2-[2-(4-aminophenyl)ethyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one

C22H18Cl2N2O — CID 51349564

IUPAC2-[2-(4-aminophenyl)ethyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one
SMILESNc1ccc(CCN2C(=O)c3ccccc3C2(Cl)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H18Cl2N2O/c23-17-9-7-16(8-10-17)22(24)20-4-2-1-3-19(20)21(27)26(22)14-13-15-5-11-18(25)12-6-15/h1-12H,13-14,25H2
InChIKeyNNZSZWISLDHRPT-UHFFFAOYSA-N
MW397.31 g/mol
LogP5.06
Rot. Bonds4

About 2-[2-(4-aminophenyl)ethyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one

2-[2-(4-aminophenyl)ethyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one (PubChem CID 51349564) has the molecular formula C22H18Cl2N2O and a molecular weight of 397.31 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)ethyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)ethyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one
PubChem CID51349564
Molecular FormulaC22H18Cl2N2O
Molecular Weight397.31 g/mol
Exact Mass396.08
IUPAC Name2-[2-(4-aminophenyl)ethyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one
SMILESNc1ccc(CCN2C(=O)c3ccccc3C2(Cl)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H18Cl2N2O/c23-17-9-7-16(8-10-17)22(24)20-4-2-1-3-19(20)21(27)26(22)14-13-15-5-11-18(25)12-6-15/h1-12H,13-14,25H2
InChIKeyNNZSZWISLDHRPT-UHFFFAOYSA-N
XLogP5.06
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.31
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-[2-(4-aminophenyl)ethyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one 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 2-[2-(4-aminophenyl)ethyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one?
The IUPAC name of 2-[2-(4-aminophenyl)ethyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one (CID 51349564) is 2-[2-(4-aminophenyl)ethyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one.
What is the SMILES notation for 2-[2-(4-aminophenyl)ethyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one?
The canonical SMILES for 2-[2-(4-aminophenyl)ethyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one is Nc1ccc(CCN2C(=O)c3ccccc3C2(Cl)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[2-(4-aminophenyl)ethyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one?
The InChIKey is NNZSZWISLDHRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O/c23-17-9-7-16(8-10-17)22(24)20-4-2-1-3-19(20)21(27)26(22)14-13-15-5-11-18(25)12-6-15/h1-12H,13-14,25H2.
What are the key properties of 2-[2-(4-aminophenyl)ethyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one?
2-[2-(4-aminophenyl)ethyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one has a molecular weight of 397.31 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenyl)ethyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one is sourced from PubChem (CID 51349564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).