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

C23H22Cl3NO — CID 25002949

IUPAC4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESC=CCN1CC2C(CCC(c3ccc(Cl)cc3Cl)C2c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C23H22Cl3NO/c1-2-11-27-13-20-19(23(27)28)10-9-18(17-8-7-16(25)12-21(17)26)22(20)14-3-5-15(24)6-4-14/h2-8,12,18-20,22H,1,9-11,13H2
InChIKeyYZPDWTFYCGIXLT-UHFFFAOYSA-N
MW434.79 g/mol
LogP6.57
Rot. Bonds4

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

4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (PubChem CID 25002949) has the molecular formula C23H22Cl3NO and a molecular weight of 434.79 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
PubChem CID25002949
Molecular FormulaC23H22Cl3NO
Molecular Weight434.79 g/mol
Exact Mass433.08
IUPAC Name4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESC=CCN1CC2C(CCC(c3ccc(Cl)cc3Cl)C2c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C23H22Cl3NO/c1-2-11-27-13-20-19(23(27)28)10-9-18(17-8-7-16(25)12-21(17)26)22(20)14-3-5-15(24)6-4-14/h2-8,12,18-20,22H,1,9-11,13H2
InChIKeyYZPDWTFYCGIXLT-UHFFFAOYSA-N
XLogP6.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.79
LogP ≤ 56.57
H-Bond Donors ≤ 50
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 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The IUPAC name of 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (CID 25002949) is 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-prop-2-enyl-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-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The canonical SMILES for 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is C=CCN1CC2C(CCC(c3ccc(Cl)cc3Cl)C2c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The InChIKey is YZPDWTFYCGIXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl3NO/c1-2-11-27-13-20-19(23(27)28)10-9-18(17-8-7-16(25)12-21(17)26)22(20)14-3-5-15(24)6-4-14/h2-8,12,18-20,22H,1,9-11,13H2.
What are the key properties of 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one has a molecular weight of 434.79 g/mol, XLogP of 6.57, 4 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-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is sourced from PubChem (CID 25002949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).