4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

C21H20Cl3NO — CID 25003307

IUPAC4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESCN1CC2C(CCC(c3ccc(Cl)cc3Cl)C2c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H20Cl3NO/c1-25-11-18-17(21(25)26)9-8-16(15-7-6-14(23)10-19(15)24)20(18)12-2-4-13(22)5-3-12/h2-7,10,16-18,20H,8-9,11H2,1H3
InChIKeyBXSQQIMVGRLVNN-UHFFFAOYSA-N
MW408.76 g/mol
LogP6.01
Rot. Bonds2

About 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (PubChem CID 25003307) has the molecular formula C21H20Cl3NO and a molecular weight of 408.76 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
PubChem CID25003307
Molecular FormulaC21H20Cl3NO
Molecular Weight408.76 g/mol
Exact Mass407.06
IUPAC Name4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESCN1CC2C(CCC(c3ccc(Cl)cc3Cl)C2c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H20Cl3NO/c1-25-11-18-17(21(25)26)9-8-16(15-7-6-14(23)10-19(15)24)20(18)12-2-4-13(22)5-3-12/h2-7,10,16-18,20H,8-9,11H2,1H3
InChIKeyBXSQQIMVGRLVNN-UHFFFAOYSA-N
XLogP6.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.76
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The IUPAC name of 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (CID 25003307) is 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.
What is the SMILES notation for 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The canonical SMILES for 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is CN1CC2C(CCC(c3ccc(Cl)cc3Cl)C2c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The InChIKey is BXSQQIMVGRLVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl3NO/c1-25-11-18-17(21(25)26)9-8-16(15-7-6-14(23)10-19(15)24)20(18)12-2-4-13(22)5-3-12/h2-7,10,16-18,20H,8-9,11H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one has a molecular weight of 408.76 g/mol, XLogP of 6.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is sourced from PubChem (CID 25003307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).