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

C24H26Cl3NO — CID 58952292

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

(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-7a-propyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one (PubChem CID 58952292) has the molecular formula C24H26Cl3NO and a molecular weight of 450.84 g/mol. Its IUPAC name is (3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-7a-propyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one.

Molecular Properties

• Compound Name: (3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-7a-propyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
• PubChem CID: 58952292
• Molecular Formula: C24H26Cl3NO
• Molecular Weight: 450.84 g/mol
• Exact Mass: 449.11
• IUPAC Name: (3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-7a-propyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
• SMILES: CCC[C@@]12CC[C@@H](c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1[C@@H](C)NC2=O
• InChI: InChI=1S/C24H26Cl3NO/c1-3-11-24-12-10-19(18-9-8-17(26)13-20(18)27)21(15-4-6-16(25)7-5-15)22(24)14(2)28-23(24)29/h4-9,13-14,19,21-22H,3,10-12H2,1-2H3,(H,28,29)/t14-,19+,21+,22+,24-/m1/s1
• InChIKey: SJMUUUKTVLKJCV-YYYSFUPXSA-N
• XLogP: 7.23
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.84
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-7a-propyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?

The IUPAC name of (3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-7a-propyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one (CID 58952292) is (3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-7a-propyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one.

What is the SMILES notation for (3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-7a-propyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?

The canonical SMILES for (3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-7a-propyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one is CCC[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)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-7a-propyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?

The InChIKey is SJMUUUKTVLKJCV-YYYSFUPXSA-N. The full InChI is InChI=1S/C24H26Cl3NO/c1-3-11-24-12-10-19(18-9-8-17(26)13-20(18)27)21(15-4-6-16(25)7-5-15)22(24)14(2)28-23(24)29/h4-9,13-14,19,21-22H,3,10-12H2,1-2H3,(H,28,29)/t14-,19+,21+,22+,24-/m1/s1.

What are the key properties of (3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-7a-propyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?

(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-7a-propyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one has a molecular weight of 450.84 g/mol, XLogP of 7.23, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-7a-propyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one is sourced from PubChem (CID 58952292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).