4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

C24H27Cl3N2O — CID 25002952

IUPAC4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESCN(C)CCN1CC2C(CCC(c3ccc(Cl)cc3Cl)C2c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C24H27Cl3N2O/c1-28(2)11-12-29-14-21-20(24(29)30)10-9-19(18-8-7-17(26)13-22(18)27)23(21)15-3-5-16(25)6-4-15/h3-8,13,19-21,23H,9-12,14H2,1-2H3
InChIKeyBADRSYYCIRJMLU-UHFFFAOYSA-N
MW465.85 g/mol
LogP5.94
Rot. Bonds5

About 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (PubChem CID 25002952) has the molecular formula C24H27Cl3N2O and a molecular weight of 465.85 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
PubChem CID25002952
Molecular FormulaC24H27Cl3N2O
Molecular Weight465.85 g/mol
Exact Mass464.12
IUPAC Name4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESCN(C)CCN1CC2C(CCC(c3ccc(Cl)cc3Cl)C2c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C24H27Cl3N2O/c1-28(2)11-12-29-14-21-20(24(29)30)10-9-19(18-8-7-17(26)13-22(18)27)23(21)15-3-5-16(25)6-4-15/h3-8,13,19-21,23H,9-12,14H2,1-2H3
InChIKeyBADRSYYCIRJMLU-UHFFFAOYSA-N
XLogP5.94
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.85
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The IUPAC name of 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (CID 25002952) is 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The canonical SMILES for 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is CN(C)CCN1CC2C(CCC(c3ccc(Cl)cc3Cl)C2c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The InChIKey is BADRSYYCIRJMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl3N2O/c1-28(2)11-12-29-14-21-20(24(29)30)10-9-19(18-8-7-17(26)13-22(18)27)23(21)15-3-5-16(25)6-4-15/h3-8,13,19-21,23H,9-12,14H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one has a molecular weight of 465.85 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is sourced from PubChem (CID 25002952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).