(3aS,4S,5S,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one

C21H18Cl3NO — CID 58952389

IUPAC(3aS,4S,5S,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one
SMILESCC1=C[C@H]2C(=O)NC[C@H]2[C@@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H18Cl3NO/c1-11-8-16-17(10-25-21(16)26)20(12-2-4-13(22)5-3-12)19(11)15-7-6-14(23)9-18(15)24/h2-9,16-17,19-20H,10H2,1H3,(H,25,26)/t16-,17-,19+,20-/m1/s1
InChIKeyMGVXQQRNGAMEKH-IZBJGVDFSA-N
MW406.74 g/mol
LogP5.84
Rot. Bonds2

About (3aS,4S,5S,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one

(3aS,4S,5S,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one (PubChem CID 58952389) has the molecular formula C21H18Cl3NO and a molecular weight of 406.74 g/mol. Its IUPAC name is (3aS,4S,5S,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one.

Molecular Properties

Compound Name(3aS,4S,5S,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one
PubChem CID58952389
Molecular FormulaC21H18Cl3NO
Molecular Weight406.74 g/mol
Exact Mass405.05
IUPAC Name(3aS,4S,5S,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one
SMILESCC1=C[C@H]2C(=O)NC[C@H]2[C@@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H18Cl3NO/c1-11-8-16-17(10-25-21(16)26)20(12-2-4-13(22)5-3-12)19(11)15-7-6-14(23)9-18(15)24/h2-9,16-17,19-20H,10H2,1H3,(H,25,26)/t16-,17-,19+,20-/m1/s1
InChIKeyMGVXQQRNGAMEKH-IZBJGVDFSA-N
XLogP5.84
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 ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aS,4S,5S,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one with MolForge

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Related Compounds

(3aS,4S,5S,7aS)-4,5-bis(4-chlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one
CID 58952312
4-(2,4-dichlorophenyl)-5-(4-methylphenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one
CID 143511997
(3aR,4R,5S,7aS)-5-(4-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one
CID 143512400
chlorobenzene;5-(2,4-dichlorophenyl)-7-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one
CID 143512425
(7S)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroisoindole;ethane
CID 143512154
4-[(3aS,4S,5R,7aR)-4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorobenzonitrile
CID 58952163
4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one
CID 25006494
(3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one
CID 58952102
4-[4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylbenzonitrile;ethane
CID 143512314
(3aR,4S,5R,7aS)-7a-amino-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
CID 58952291
4,5,9,10-tetrakis(2,4-dichlorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione
CID 122374961
tert-butyl (3aS,6S,7S,7aS)-6,7-bis(4-chlorophenyl)-5-methyl-3-oxo-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate
CID 58952405

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5S,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
The IUPAC name of (3aS,4S,5S,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one (CID 58952389) is (3aS,4S,5S,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one.
What is the SMILES notation for (3aS,4S,5S,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
The canonical SMILES for (3aS,4S,5S,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one is CC1=C[C@H]2C(=O)NC[C@H]2[C@@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of (3aS,4S,5S,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
The InChIKey is MGVXQQRNGAMEKH-IZBJGVDFSA-N. The full InChI is InChI=1S/C21H18Cl3NO/c1-11-8-16-17(10-25-21(16)26)20(12-2-4-13(22)5-3-12)19(11)15-7-6-14(23)9-18(15)24/h2-9,16-17,19-20H,10H2,1H3,(H,25,26)/t16-,17-,19+,20-/m1/s1.
What are the key properties of (3aS,4S,5S,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
(3aS,4S,5S,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one has a molecular weight of 406.74 g/mol, XLogP of 5.84, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5S,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one is sourced from PubChem (CID 58952389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).