5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one

C20H18Cl3NO — CID 25002954

IUPAC5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one
SMILESO=C1NCC2C1CCC(c1ccc(Cl)cc1)C2c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18Cl3NO/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/h1-6,9,14-15,17,19H,7-8,10H2,(H,24,25)
InChIKeyFRZYHRYEXGYTTN-UHFFFAOYSA-N
MW394.73 g/mol
LogP5.67
Rot. Bonds2

About 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one

5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one (PubChem CID 25002954) has the molecular formula C20H18Cl3NO and a molecular weight of 394.73 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one
PubChem CID25002954
Molecular FormulaC20H18Cl3NO
Molecular Weight394.73 g/mol
Exact Mass393.05
IUPAC Name5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one
SMILESO=C1NCC2C1CCC(c1ccc(Cl)cc1)C2c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H18Cl3NO/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/h1-6,9,14-15,17,19H,7-8,10H2,(H,24,25)
InChIKeyFRZYHRYEXGYTTN-UHFFFAOYSA-N
XLogP5.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.73
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one?
The IUPAC name of 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one (CID 25002954) is 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one.
What is the SMILES notation for 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one?
The canonical SMILES for 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one is O=C1NCC2C1CCC(c1ccc(Cl)cc1)C2c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one?
The InChIKey is FRZYHRYEXGYTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl3NO/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/h1-6,9,14-15,17,19H,7-8,10H2,(H,24,25).
What are the key properties of 5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one?
5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one has a molecular weight of 394.73 g/mol, XLogP of 5.67, 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,4,5,6,7,7a-octahydroisoindol-1-one is sourced from PubChem (CID 25002954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).