4-(2,4-dichlorophenyl)-5-(4-methylphenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one

C21H19Cl2NO — CID 143511997

IUPAC4-(2,4-dichlorophenyl)-5-(4-methylphenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one
SMILESCc1ccc(C2C=CC3C(=O)NCC3C2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H19Cl2NO/c1-12-2-4-13(5-3-12)15-8-9-16-18(11-24-21(16)25)20(15)17-7-6-14(22)10-19(17)23/h2-10,15-16,18,20H,11H2,1H3,(H,24,25)
InChIKeyVROBSHWHJPCPBV-UHFFFAOYSA-N
MW372.30 g/mol
LogP5.10
Rot. Bonds2

About 4-(2,4-dichlorophenyl)-5-(4-methylphenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one

4-(2,4-dichlorophenyl)-5-(4-methylphenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one (PubChem CID 143511997) has the molecular formula C21H19Cl2NO and a molecular weight of 372.30 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-5-(4-methylphenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-5-(4-methylphenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one
PubChem CID143511997
Molecular FormulaC21H19Cl2NO
Molecular Weight372.30 g/mol
Exact Mass371.08
IUPAC Name4-(2,4-dichlorophenyl)-5-(4-methylphenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one
SMILESCc1ccc(C2C=CC3C(=O)NCC3C2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H19Cl2NO/c1-12-2-4-13(5-3-12)15-8-9-16-18(11-24-21(16)25)20(15)17-7-6-14(22)10-19(17)23/h2-10,15-16,18,20H,11H2,1H3,(H,24,25)
InChIKeyVROBSHWHJPCPBV-UHFFFAOYSA-N
XLogP5.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.30
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(2,4-dichlorophenyl)-5-(4-methylphenyl)-2,3,3a,4,5,7a-hexahydroisoindol-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 4-(2,4-dichlorophenyl)-5-(4-methylphenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
The IUPAC name of 4-(2,4-dichlorophenyl)-5-(4-methylphenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one (CID 143511997) is 4-(2,4-dichlorophenyl)-5-(4-methylphenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-5-(4-methylphenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
The canonical SMILES for 4-(2,4-dichlorophenyl)-5-(4-methylphenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one is Cc1ccc(C2C=CC3C(=O)NCC3C2c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-5-(4-methylphenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
The InChIKey is VROBSHWHJPCPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO/c1-12-2-4-13(5-3-12)15-8-9-16-18(11-24-21(16)25)20(15)17-7-6-14(22)10-19(17)23/h2-10,15-16,18,20H,11H2,1H3,(H,24,25).
What are the key properties of 4-(2,4-dichlorophenyl)-5-(4-methylphenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
4-(2,4-dichlorophenyl)-5-(4-methylphenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one has a molecular weight of 372.30 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-5-(4-methylphenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one is sourced from PubChem (CID 143511997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).