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

C20H16Cl3NO — CID 25002953

IUPAC5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one
SMILESO=C1NCC2C1C=CC(c1ccc(Cl)cc1)C2c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H16Cl3NO/c21-12-3-1-11(2-4-12)14-7-8-15-17(10-24-20(15)25)19(14)16-6-5-13(22)9-18(16)23/h1-9,14-15,17,19H,10H2,(H,24,25)
InChIKeyKEQGRDYAZWVLLL-UHFFFAOYSA-N
MW392.71 g/mol
LogP5.45
Rot. Bonds2

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

5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one (PubChem CID 25002953) has the molecular formula C20H16Cl3NO and a molecular weight of 392.71 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one
PubChem CID25002953
Molecular FormulaC20H16Cl3NO
Molecular Weight392.71 g/mol
Exact Mass391.03
IUPAC Name5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one
SMILESO=C1NCC2C1C=CC(c1ccc(Cl)cc1)C2c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H16Cl3NO/c21-12-3-1-11(2-4-12)14-7-8-15-17(10-24-20(15)25)19(14)16-6-5-13(22)9-18(16)23/h1-9,14-15,17,19H,10H2,(H,24,25)
InChIKeyKEQGRDYAZWVLLL-UHFFFAOYSA-N
XLogP5.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.71
LogP ≤ 55.45
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)-4-(2,4-dichlorophenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
The IUPAC name of 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one (CID 25002953) is 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one.
What is the SMILES notation for 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
The canonical SMILES for 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one is O=C1NCC2C1C=CC(c1ccc(Cl)cc1)C2c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
The InChIKey is KEQGRDYAZWVLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3NO/c21-12-3-1-11(2-4-12)14-7-8-15-17(10-24-20(15)25)19(14)16-6-5-13(22)9-18(16)23/h1-9,14-15,17,19H,10H2,(H,24,25).
What are the key properties of 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one has a molecular weight of 392.71 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one is sourced from PubChem (CID 25002953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).