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

C21H18Cl3NO — CID 25006494

IUPAC4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one
SMILESCC1NC(=O)C2C=CC(c3ccc(Cl)cc3Cl)C(c3ccc(Cl)cc3)C12
InChIInChI=1S/C21H18Cl3NO/c1-11-19-17(21(26)25-11)9-8-16(15-7-6-14(23)10-18(15)24)20(19)12-2-4-13(22)5-3-12/h2-11,16-17,19-20H,1H3,(H,25,26)
InChIKeyDJMWQJOVYNJOKY-UHFFFAOYSA-N
MW406.74 g/mol
LogP5.83
Rot. Bonds2

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

4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one (PubChem CID 25006494) has the molecular formula C21H18Cl3NO and a molecular weight of 406.74 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one
PubChem CID25006494
Molecular FormulaC21H18Cl3NO
Molecular Weight406.74 g/mol
Exact Mass405.05
IUPAC Name4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one
SMILESCC1NC(=O)C2C=CC(c3ccc(Cl)cc3Cl)C(c3ccc(Cl)cc3)C12
InChIInChI=1S/C21H18Cl3NO/c1-11-19-17(21(26)25-11)9-8-16(15-7-6-14(23)10-18(15)24)20(19)12-2-4-13(22)5-3-12/h2-11,16-17,19-20H,1H3,(H,25,26)
InChIKeyDJMWQJOVYNJOKY-UHFFFAOYSA-N
XLogP5.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.74
LogP ≤ 55.83
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 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
The IUPAC name of 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one (CID 25006494) is 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one.
What is the SMILES notation for 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
The canonical SMILES for 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one is CC1NC(=O)C2C=CC(c3ccc(Cl)cc3Cl)C(c3ccc(Cl)cc3)C12.
What is the InChIKey of 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
The InChIKey is DJMWQJOVYNJOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3NO/c1-11-19-17(21(26)25-11)9-8-16(15-7-6-14(23)10-18(15)24)20(19)12-2-4-13(22)5-3-12/h2-11,16-17,19-20H,1H3,(H,25,26).
What are the key properties of 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one has a molecular weight of 406.74 g/mol, XLogP of 5.83, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one is sourced from PubChem (CID 25006494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).