bis((3R,3aS,4S,5R,7aR)-5-(4-butoxy-2-chlorophenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one);(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-[2-chloro-4-(2-propoxyethoxy)phenyl]-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;tert-butyl (1R,3aS,6R,7S,7aR)-6-(2-chloro-4-methylphenyl)-7-(4-chlorophenyl)-3a-hydroxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate

C106H126Cl8N4O11 — CID 158126315

About bis((3R,3aS,4S,5R,7aR)-5-(4-butoxy-2-chlorophenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one);(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-[2-chloro-4-(2-propoxyethoxy)phenyl]-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;tert-butyl (1R,3aS,6R,7S,7aR)-6-(2-chloro-4-methylphenyl)-7-(4-chlorophenyl)-3a-hydroxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate

bis((3R,3aS,4S,5R,7aR)-5-(4-butoxy-2-chlorophenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one);(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-[2-chloro-4-(2-propoxyethoxy)phenyl]-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;tert-butyl (1R,3aS,6R,7S,7aR)-6-(2-chloro-4-methylphenyl)-7-(4-chlorophenyl)-3a-hydroxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate (PubChem CID 158126315) has the molecular formula C106H126Cl8N4O11 and a molecular weight of 1915.81 g/mol. Its IUPAC name is bis((3R,3aS,4S,5R,7aR)-5-(4-butoxy-2-chlorophenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one);(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-[2-chloro-4-(2-propoxyethoxy)phenyl]-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;tert-butyl (1R,3aS,6R,7S,7aR)-6-(2-chloro-4-methylphenyl)-7-(4-chlorophenyl)-3a-hydroxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: bis((3R,3aS,4S,5R,7aR)-5-(4-butoxy-2-chlorophenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one);(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-[2-chloro-4-(2-propoxyethoxy)phenyl]-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;tert-butyl (1R,3aS,6R,7S,7aR)-6-(2-chloro-4-methylphenyl)-7-(4-chlorophenyl)-3a-hydroxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate
• PubChem CID: 158126315
• Molecular Formula: C106H126Cl8N4O11
• Molecular Weight: 1915.81 g/mol
• Exact Mass: 1910.69
• IUPAC Name: bis((3R,3aS,4S,5R,7aR)-5-(4-butoxy-2-chlorophenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one);(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-[2-chloro-4-(2-propoxyethoxy)phenyl]-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;tert-butyl (1R,3aS,6R,7S,7aR)-6-(2-chloro-4-methylphenyl)-7-(4-chlorophenyl)-3a-hydroxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate
• SMILES: CCCCOc1ccc([C@@H]2CC[C@@]3(C)C(=O)N[C@H](C)[C@H]3[C@H]2c2ccc(Cl)cc2)c(Cl)c1.CCCCOc1ccc([C@@H]2CC[C@@]3(C)C(=O)N[C@H](C)[C@H]3[C@H]2c2ccc(Cl)cc2)c(Cl)c1.CCCOCCOc1ccc([C@@H]2CC[C@@]3(C)C(=O)N[C@H](C)[C@H]3[C@H]2c2ccc(Cl)cc2)c(Cl)c1.Cc1ccc([C@@H]2CC[C@@]3(O)C(=O)N(C(=O)OC(C)(C)C)[C@H](C)[C@H]3[C@H]2c2ccc(Cl)cc2)c(Cl)c1
• InChI: InChI=1S/C27H31Cl2NO4.C27H33Cl2NO3.2C26H31Cl2NO2/c1-15-6-11-19(21(29)14-15)20-12-13-27(33)23(22(20)17-7-9-18(28)10-8-17)16(2)30(24(27)31)25(32)34-26(3,4)5;1-4-13-32-14-15-33-20-9-10-21(23(29)16-20)22-11-12-27(3)25(17(2)30-26(27)31)24(22)18-5-7-19(28)8-6-18;2*1-4-5-14-31-19-10-11-20(22(28)15-19)21-12-13-26(3)24(16(2)29-25(26)30)23(21)17-6-8-18(27)9-7-17/h6-11,14,16,20,22-23,33H,12-13H2,1-5H3;5-10,16-17,22,24-25H,4,11-15H2,1-3H3,(H,30,31);2*6-11,15-16,21,23-24H,4-5,12-14H2,1-3H3,(H,29,30)/t16-,20+,22+,23+,27+;17-,22+,24+,25+,27-;2*16-,21+,23+,24+,26-/m1111/s1
• InChIKey: FSFJECFJKARXNI-JNSUCACHSA-N
• XLogP: 27.03
• TPSA: 191.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1915.81
LogP ≤ 5	27.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((3R,3aS,4S,5R,7aR)-5-(4-butoxy-2-chlorophenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one);(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-[2-chloro-4-(2-propoxyethoxy)phenyl]-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;tert-butyl (1R,3aS,6R,7S,7aR)-6-(2-chloro-4-methylphenyl)-7-(4-chlorophenyl)-3a-hydroxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate?

The IUPAC name of bis((3R,3aS,4S,5R,7aR)-5-(4-butoxy-2-chlorophenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one);(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-[2-chloro-4-(2-propoxyethoxy)phenyl]-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;tert-butyl (1R,3aS,6R,7S,7aR)-6-(2-chloro-4-methylphenyl)-7-(4-chlorophenyl)-3a-hydroxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate (CID 158126315) is bis((3R,3aS,4S,5R,7aR)-5-(4-butoxy-2-chlorophenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one);(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-[2-chloro-4-(2-propoxyethoxy)phenyl]-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;tert-butyl (1R,3aS,6R,7S,7aR)-6-(2-chloro-4-methylphenyl)-7-(4-chlorophenyl)-3a-hydroxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate.

What is the SMILES notation for bis((3R,3aS,4S,5R,7aR)-5-(4-butoxy-2-chlorophenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one);(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-[2-chloro-4-(2-propoxyethoxy)phenyl]-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;tert-butyl (1R,3aS,6R,7S,7aR)-6-(2-chloro-4-methylphenyl)-7-(4-chlorophenyl)-3a-hydroxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate?

The canonical SMILES for bis((3R,3aS,4S,5R,7aR)-5-(4-butoxy-2-chlorophenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one);(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-[2-chloro-4-(2-propoxyethoxy)phenyl]-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;tert-butyl (1R,3aS,6R,7S,7aR)-6-(2-chloro-4-methylphenyl)-7-(4-chlorophenyl)-3a-hydroxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate is CCCCOc1ccc([C@@H]2CC[C@@]3(C)C(=O)N[C@H](C)[C@H]3[C@H]2c2ccc(Cl)cc2)c(Cl)c1.CCCCOc1ccc([C@@H]2CC[C@@]3(C)C(=O)N[C@H](C)[C@H]3[C@H]2c2ccc(Cl)cc2)c(Cl)c1.CCCOCCOc1ccc([C@@H]2CC[C@@]3(C)C(=O)N[C@H](C)[C@H]3[C@H]2c2ccc(Cl)cc2)c(Cl)c1.Cc1ccc([C@@H]2CC[C@@]3(O)C(=O)N(C(=O)OC(C)(C)C)[C@H](C)[C@H]3[C@H]2c2ccc(Cl)cc2)c(Cl)c1.

What is the InChIKey of bis((3R,3aS,4S,5R,7aR)-5-(4-butoxy-2-chlorophenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one);(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-[2-chloro-4-(2-propoxyethoxy)phenyl]-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;tert-butyl (1R,3aS,6R,7S,7aR)-6-(2-chloro-4-methylphenyl)-7-(4-chlorophenyl)-3a-hydroxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate?

The InChIKey is FSFJECFJKARXNI-JNSUCACHSA-N. The full InChI is InChI=1S/C27H31Cl2NO4.C27H33Cl2NO3.2C26H31Cl2NO2/c1-15-6-11-19(21(29)14-15)20-12-13-27(33)23(22(20)17-7-9-18(28)10-8-17)16(2)30(24(27)31)25(32)34-26(3,4)5;1-4-13-32-14-15-33-20-9-10-21(23(29)16-20)22-11-12-27(3)25(17(2)30-26(27)31)24(22)18-5-7-19(28)8-6-18;2*1-4-5-14-31-19-10-11-20(22(28)15-19)21-12-13-26(3)24(16(2)29-25(26)30)23(21)17-6-8-18(27)9-7-17/h6-11,14,16,20,22-23,33H,12-13H2,1-5H3;5-10,16-17,22,24-25H,4,11-15H2,1-3H3,(H,30,31);2*6-11,15-16,21,23-24H,4-5,12-14H2,1-3H3,(H,29,30)/t16-,20+,22+,23+,27+;17-,22+,24+,25+,27-;2*16-,21+,23+,24+,26-/m1111/s1.

What are the key properties of bis((3R,3aS,4S,5R,7aR)-5-(4-butoxy-2-chlorophenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one);(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-[2-chloro-4-(2-propoxyethoxy)phenyl]-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;tert-butyl (1R,3aS,6R,7S,7aR)-6-(2-chloro-4-methylphenyl)-7-(4-chlorophenyl)-3a-hydroxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate?

bis((3R,3aS,4S,5R,7aR)-5-(4-butoxy-2-chlorophenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one);(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-[2-chloro-4-(2-propoxyethoxy)phenyl]-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;tert-butyl (1R,3aS,6R,7S,7aR)-6-(2-chloro-4-methylphenyl)-7-(4-chlorophenyl)-3a-hydroxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate has a molecular weight of 1915.81 g/mol, XLogP of 27.03, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis((3R,3aS,4S,5R,7aR)-5-(4-butoxy-2-chlorophenyl)-4-(4-chlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one);(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-[2-chloro-4-(2-propoxyethoxy)phenyl]-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one;tert-butyl (1R,3aS,6R,7S,7aR)-6-(2-chloro-4-methylphenyl)-7-(4-chlorophenyl)-3a-hydroxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate is sourced from PubChem (CID 158126315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).