(3R,3aS,4S,5R,7aR)-7a-acetyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one

C23H22Cl3NO2 — CID 58952305

IUPAC(3R,3aS,4S,5R,7aR)-7a-acetyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
SMILESCC(=O)[C@@]12CC[C@@H](c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1[C@@H](C)NC2=O
InChIInChI=1S/C23H22Cl3NO2/c1-12-21-20(14-3-5-15(24)6-4-14)18(17-8-7-16(25)11-19(17)26)9-10-23(21,13(2)28)22(29)27-12/h3-8,11-12,18,20-21H,9-10H2,1-2H3,(H,27,29)/t12-,18+,20+,21+,23+/m1/s1
InChIKeyKGZVUHXTJGOOLR-UZPOUNLXSA-N
MW450.79 g/mol
LogP6.02
Rot. Bonds3

About (3R,3aS,4S,5R,7aR)-7a-acetyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one

(3R,3aS,4S,5R,7aR)-7a-acetyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one (PubChem CID 58952305) has the molecular formula C23H22Cl3NO2 and a molecular weight of 450.79 g/mol. Its IUPAC name is (3R,3aS,4S,5R,7aR)-7a-acetyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aS,4S,5R,7aR)-7a-acetyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
PubChem CID58952305
Molecular FormulaC23H22Cl3NO2
Molecular Weight450.79 g/mol
Exact Mass449.07
IUPAC Name(3R,3aS,4S,5R,7aR)-7a-acetyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
SMILESCC(=O)[C@@]12CC[C@@H](c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1[C@@H](C)NC2=O
InChIInChI=1S/C23H22Cl3NO2/c1-12-21-20(14-3-5-15(24)6-4-14)18(17-8-7-16(25)11-19(17)26)9-10-23(21,13(2)28)22(29)27-12/h3-8,11-12,18,20-21H,9-10H2,1-2H3,(H,27,29)/t12-,18+,20+,21+,23+/m1/s1
InChIKeyKGZVUHXTJGOOLR-UZPOUNLXSA-N
XLogP6.02
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.79
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3R,3aS,4S,5R,7aR)-7a-acetyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,5R,7aR)-7a-acetyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
The IUPAC name of (3R,3aS,4S,5R,7aR)-7a-acetyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one (CID 58952305) is (3R,3aS,4S,5R,7aR)-7a-acetyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one.
What is the SMILES notation for (3R,3aS,4S,5R,7aR)-7a-acetyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
The canonical SMILES for (3R,3aS,4S,5R,7aR)-7a-acetyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one is CC(=O)[C@@]12CC[C@@H](c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1[C@@H](C)NC2=O.
What is the InChIKey of (3R,3aS,4S,5R,7aR)-7a-acetyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
The InChIKey is KGZVUHXTJGOOLR-UZPOUNLXSA-N. The full InChI is InChI=1S/C23H22Cl3NO2/c1-12-21-20(14-3-5-15(24)6-4-14)18(17-8-7-16(25)11-19(17)26)9-10-23(21,13(2)28)22(29)27-12/h3-8,11-12,18,20-21H,9-10H2,1-2H3,(H,27,29)/t12-,18+,20+,21+,23+/m1/s1.
What are the key properties of (3R,3aS,4S,5R,7aR)-7a-acetyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
(3R,3aS,4S,5R,7aR)-7a-acetyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one has a molecular weight of 450.79 g/mol, XLogP of 6.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,5R,7aR)-7a-acetyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one is sourced from PubChem (CID 58952305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).