5-(4-chlorophenyl)-6,7a-dimethyl-4-(4-methylphenyl)-3,3a,4,5-tetrahydro-2H-isoindol-1-one

C23H24ClNO — CID 77488339

IUPAC5-(4-chlorophenyl)-6,7a-dimethyl-4-(4-methylphenyl)-3,3a,4,5-tetrahydro-2H-isoindol-1-one
SMILESCC1=CC2(C)C(=O)NCC2C(c2ccc(C)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClNO/c1-14-4-6-17(7-5-14)21-19-13-25-22(26)23(19,3)12-15(2)20(21)16-8-10-18(24)11-9-16/h4-12,19-21H,13H2,1-3H3,(H,25,26)
InChIKeyFYOWNGHBOWUSFB-UHFFFAOYSA-N
MW365.90 g/mol
LogP5.23
Rot. Bonds2

About 5-(4-chlorophenyl)-6,7a-dimethyl-4-(4-methylphenyl)-3,3a,4,5-tetrahydro-2H-isoindol-1-one

5-(4-chlorophenyl)-6,7a-dimethyl-4-(4-methylphenyl)-3,3a,4,5-tetrahydro-2H-isoindol-1-one (PubChem CID 77488339) has the molecular formula C23H24ClNO and a molecular weight of 365.90 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-6,7a-dimethyl-4-(4-methylphenyl)-3,3a,4,5-tetrahydro-2H-isoindol-1-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-6,7a-dimethyl-4-(4-methylphenyl)-3,3a,4,5-tetrahydro-2H-isoindol-1-one
PubChem CID77488339
Molecular FormulaC23H24ClNO
Molecular Weight365.90 g/mol
Exact Mass365.15
IUPAC Name5-(4-chlorophenyl)-6,7a-dimethyl-4-(4-methylphenyl)-3,3a,4,5-tetrahydro-2H-isoindol-1-one
SMILESCC1=CC2(C)C(=O)NCC2C(c2ccc(C)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClNO/c1-14-4-6-17(7-5-14)21-19-13-25-22(26)23(19,3)12-15(2)20(21)16-8-10-18(24)11-9-16/h4-12,19-21H,13H2,1-3H3,(H,25,26)
InChIKeyFYOWNGHBOWUSFB-UHFFFAOYSA-N
XLogP5.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.90
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-6,7a-dimethyl-4-(4-methylphenyl)-3,3a,4,5-tetrahydro-2H-isoindol-1-one?
The IUPAC name of 5-(4-chlorophenyl)-6,7a-dimethyl-4-(4-methylphenyl)-3,3a,4,5-tetrahydro-2H-isoindol-1-one (CID 77488339) is 5-(4-chlorophenyl)-6,7a-dimethyl-4-(4-methylphenyl)-3,3a,4,5-tetrahydro-2H-isoindol-1-one.
What is the SMILES notation for 5-(4-chlorophenyl)-6,7a-dimethyl-4-(4-methylphenyl)-3,3a,4,5-tetrahydro-2H-isoindol-1-one?
The canonical SMILES for 5-(4-chlorophenyl)-6,7a-dimethyl-4-(4-methylphenyl)-3,3a,4,5-tetrahydro-2H-isoindol-1-one is CC1=CC2(C)C(=O)NCC2C(c2ccc(C)cc2)C1c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-6,7a-dimethyl-4-(4-methylphenyl)-3,3a,4,5-tetrahydro-2H-isoindol-1-one?
The InChIKey is FYOWNGHBOWUSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO/c1-14-4-6-17(7-5-14)21-19-13-25-22(26)23(19,3)12-15(2)20(21)16-8-10-18(24)11-9-16/h4-12,19-21H,13H2,1-3H3,(H,25,26).
What are the key properties of 5-(4-chlorophenyl)-6,7a-dimethyl-4-(4-methylphenyl)-3,3a,4,5-tetrahydro-2H-isoindol-1-one?
5-(4-chlorophenyl)-6,7a-dimethyl-4-(4-methylphenyl)-3,3a,4,5-tetrahydro-2H-isoindol-1-one has a molecular weight of 365.90 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-6,7a-dimethyl-4-(4-methylphenyl)-3,3a,4,5-tetrahydro-2H-isoindol-1-one is sourced from PubChem (CID 77488339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).