(3R,3aS,4S,5R,7aR)-5-(2-chloro-4-ethoxyphenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-(2-chloro-4-hydroxyphenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one

C46H50Cl4N2O4 — CID 157067592

About (3R,3aS,4S,5R,7aR)-5-(2-chloro-4-ethoxyphenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-(2-chloro-4-hydroxyphenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one

(3R,3aS,4S,5R,7aR)-5-(2-chloro-4-ethoxyphenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-(2-chloro-4-hydroxyphenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one (PubChem CID 157067592) has the molecular formula C46H50Cl4N2O4 and a molecular weight of 836.73 g/mol. Its IUPAC name is (3R,3aS,4S,5R,7aR)-5-(2-chloro-4-ethoxyphenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-(2-chloro-4-hydroxyphenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one.

Molecular Properties

• Compound Name: (3R,3aS,4S,5R,7aR)-5-(2-chloro-4-ethoxyphenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-(2-chloro-4-hydroxyphenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
• PubChem CID: 157067592
• Molecular Formula: C46H50Cl4N2O4
• Molecular Weight: 836.73 g/mol
• Exact Mass: 834.25
• IUPAC Name: (3R,3aS,4S,5R,7aR)-5-(2-chloro-4-ethoxyphenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-(2-chloro-4-hydroxyphenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
• SMILES: CCOc1ccc([C@@H]2CC[C@@]3(C)C(=O)N[C@H](C)[C@H]3[C@H]2c2ccc(Cl)cc2)c(Cl)c1.C[C@H]1NC(=O)[C@]2(C)CC[C@@H](c3ccc(O)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@H]12
• InChI: InChI=1S/C24H27Cl2NO2.C22H23Cl2NO2/c1-4-29-17-9-10-18(20(26)13-17)19-11-12-24(3)22(14(2)27-23(24)28)21(19)15-5-7-16(25)8-6-15;1-12-20-19(13-3-5-14(23)6-4-13)17(9-10-22(20,2)21(27)25-12)16-8-7-15(26)11-18(16)24/h5-10,13-14,19,21-22H,4,11-12H2,1-3H3,(H,27,28);3-8,11-12,17,19-20,26H,9-10H2,1-2H3,(H,25,27)/t14-,19+,21+,22+,24-;12-,17+,19+,20+,22-/m11/s1
• InChIKey: ACBDCFHCKQNWGW-CYWFIWKBSA-N
• XLogP: 11.70
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.73
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,5R,7aR)-5-(2-chloro-4-ethoxyphenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-(2-chloro-4-hydroxyphenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?

The IUPAC name of (3R,3aS,4S,5R,7aR)-5-(2-chloro-4-ethoxyphenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-(2-chloro-4-hydroxyphenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one (CID 157067592) is (3R,3aS,4S,5R,7aR)-5-(2-chloro-4-ethoxyphenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-(2-chloro-4-hydroxyphenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one.

What is the SMILES notation for (3R,3aS,4S,5R,7aR)-5-(2-chloro-4-ethoxyphenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-(2-chloro-4-hydroxyphenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?

The canonical SMILES for (3R,3aS,4S,5R,7aR)-5-(2-chloro-4-ethoxyphenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-(2-chloro-4-hydroxyphenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one is CCOc1ccc([C@@H]2CC[C@@]3(C)C(=O)N[C@H](C)[C@H]3[C@H]2c2ccc(Cl)cc2)c(Cl)c1.C[C@H]1NC(=O)[C@]2(C)CC[C@@H](c3ccc(O)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@H]12.

What is the InChIKey of (3R,3aS,4S,5R,7aR)-5-(2-chloro-4-ethoxyphenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-(2-chloro-4-hydroxyphenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?

The InChIKey is ACBDCFHCKQNWGW-CYWFIWKBSA-N. The full InChI is InChI=1S/C24H27Cl2NO2.C22H23Cl2NO2/c1-4-29-17-9-10-18(20(26)13-17)19-11-12-24(3)22(14(2)27-23(24)28)21(19)15-5-7-16(25)8-6-15;1-12-20-19(13-3-5-14(23)6-4-13)17(9-10-22(20,2)21(27)25-12)16-8-7-15(26)11-18(16)24/h5-10,13-14,19,21-22H,4,11-12H2,1-3H3,(H,27,28);3-8,11-12,17,19-20,26H,9-10H2,1-2H3,(H,25,27)/t14-,19+,21+,22+,24-;12-,17+,19+,20+,22-/m11/s1.

What are the key properties of (3R,3aS,4S,5R,7aR)-5-(2-chloro-4-ethoxyphenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-(2-chloro-4-hydroxyphenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?

(3R,3aS,4S,5R,7aR)-5-(2-chloro-4-ethoxyphenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-(2-chloro-4-hydroxyphenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one has a molecular weight of 836.73 g/mol, XLogP of 11.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aS,4S,5R,7aR)-5-(2-chloro-4-ethoxyphenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;(3R,3aS,4S,5R,7aR)-5-(2-chloro-4-hydroxyphenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one is sourced from PubChem (CID 157067592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).