tert-butyl 6-(2-chloro-4-methylphenyl)-7-(4-chlorophenyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-2-carboxylate;bis(5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one);5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one;5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one;5-(2-chloro-4-methylphenyl)-4-(5-chloro-2-pyridinyl)-2-[(3,4-difluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

C151H143Cl12F6N7O8 — CID 159284133

About tert-butyl 6-(2-chloro-4-methylphenyl)-7-(4-chlorophenyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-2-carboxylate;bis(5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one);5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one;5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one;5-(2-chloro-4-methylphenyl)-4-(5-chloro-2-pyridinyl)-2-[(3,4-difluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

tert-butyl 6-(2-chloro-4-methylphenyl)-7-(4-chlorophenyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-2-carboxylate;bis(5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one);5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one;5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one;5-(2-chloro-4-methylphenyl)-4-(5-chloro-2-pyridinyl)-2-[(3,4-difluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (PubChem CID 159284133) has the molecular formula C151H143Cl12F6N7O8 and a molecular weight of 2723.27 g/mol. Its IUPAC name is tert-butyl 6-(2-chloro-4-methylphenyl)-7-(4-chlorophenyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-2-carboxylate;bis(5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one);5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one;5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one;5-(2-chloro-4-methylphenyl)-4-(5-chloro-2-pyridinyl)-2-[(3,4-difluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.

Molecular Properties

• Compound Name: tert-butyl 6-(2-chloro-4-methylphenyl)-7-(4-chlorophenyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-2-carboxylate;bis(5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one);5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one;5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one;5-(2-chloro-4-methylphenyl)-4-(5-chloro-2-pyridinyl)-2-[(3,4-difluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
• PubChem CID: 159284133
• Molecular Formula: C151H143Cl12F6N7O8
• Molecular Weight: 2723.27 g/mol
• Exact Mass: 2715.72
• IUPAC Name: tert-butyl 6-(2-chloro-4-methylphenyl)-7-(4-chlorophenyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-2-carboxylate;bis(5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one);5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one;5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one;5-(2-chloro-4-methylphenyl)-4-(5-chloro-2-pyridinyl)-2-[(3,4-difluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
• SMILES: Cc1ccc(C2CCC3=C(CN(Cc4ccc(F)c(F)c4)C3=O)C2c2ccc(Cl)cc2)c(Cl)c1.Cc1ccc(C2CCC3C(=O)N(C(=O)OC(C)(C)C)CC3C2c2ccc(Cl)cc2)c(Cl)c1.Cc1ccc(C2CCC3C(=O)N(Cc4ccc(F)c(F)c4)CC3C2c2ccc(Cl)cc2)c(Cl)c1.Cc1ccc(C2CCC3C(=O)N(Cc4ccc(F)c(F)c4)CC3C2c2ccc(Cl)cn2)c(Cl)c1.Cc1ccc(C2CCC3C(=O)NCC3C2c2ccc(Cl)cc2)c(Cl)c1.Cc1ccc(C2CCC3C(=O)NCC3C2c2ccc(Cl)cc2)c(Cl)c1
• InChI: InChI=1S/C28H25Cl2F2NO.C28H23Cl2F2NO.C27H24Cl2F2N2O.C26H29Cl2NO3.2C21H21Cl2NO/c2*1-16-2-8-20(24(30)12-16)21-9-10-22-23(27(21)18-4-6-19(29)7-5-18)15-33(28(22)34)14-17-3-11-25(31)26(32)13-17;1-15-2-5-18(22(29)10-15)19-6-7-20-21(26(19)25-9-4-17(28)12-32-25)14-33(27(20)34)13-16-3-8-23(30)24(31)11-16;1-15-5-10-18(22(28)13-15)19-11-12-20-21(23(19)16-6-8-17(27)9-7-16)14-29(24(20)30)25(31)32-26(2,3)4;2*1-12-2-7-15(19(23)10-12)16-8-9-17-18(11-24-21(17)25)20(16)13-3-5-14(22)6-4-13/h2-8,11-13,21-23,27H,9-10,14-15H2,1H3;2-8,11-13,21,27H,9-10,14-15H2,1H3;2-5,8-12,19-21,26H,6-7,13-14H2,1H3;5-10,13,19-21,23H,11-12,14H2,1-4H3;2*2-7,10,16-18,20H,8-9,11H2,1H3,(H,24,25)
• InChIKey: KZHHPZUCEDGIMB-UHFFFAOYSA-N
• XLogP: 39.63
• TPSA: 178.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2723.27
LogP ≤ 5	39.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2-chloro-4-methylphenyl)-7-(4-chlorophenyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-2-carboxylate;bis(5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one);5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one;5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one;5-(2-chloro-4-methylphenyl)-4-(5-chloro-2-pyridinyl)-2-[(3,4-difluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?

The IUPAC name of tert-butyl 6-(2-chloro-4-methylphenyl)-7-(4-chlorophenyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-2-carboxylate;bis(5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one);5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one;5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one;5-(2-chloro-4-methylphenyl)-4-(5-chloro-2-pyridinyl)-2-[(3,4-difluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (CID 159284133) is tert-butyl 6-(2-chloro-4-methylphenyl)-7-(4-chlorophenyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-2-carboxylate;bis(5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one);5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one;5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one;5-(2-chloro-4-methylphenyl)-4-(5-chloro-2-pyridinyl)-2-[(3,4-difluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.

What is the SMILES notation for tert-butyl 6-(2-chloro-4-methylphenyl)-7-(4-chlorophenyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-2-carboxylate;bis(5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one);5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one;5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one;5-(2-chloro-4-methylphenyl)-4-(5-chloro-2-pyridinyl)-2-[(3,4-difluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?

The canonical SMILES for tert-butyl 6-(2-chloro-4-methylphenyl)-7-(4-chlorophenyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-2-carboxylate;bis(5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one);5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one;5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one;5-(2-chloro-4-methylphenyl)-4-(5-chloro-2-pyridinyl)-2-[(3,4-difluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is Cc1ccc(C2CCC3=C(CN(Cc4ccc(F)c(F)c4)C3=O)C2c2ccc(Cl)cc2)c(Cl)c1.Cc1ccc(C2CCC3C(=O)N(C(=O)OC(C)(C)C)CC3C2c2ccc(Cl)cc2)c(Cl)c1.Cc1ccc(C2CCC3C(=O)N(Cc4ccc(F)c(F)c4)CC3C2c2ccc(Cl)cc2)c(Cl)c1.Cc1ccc(C2CCC3C(=O)N(Cc4ccc(F)c(F)c4)CC3C2c2ccc(Cl)cn2)c(Cl)c1.Cc1ccc(C2CCC3C(=O)NCC3C2c2ccc(Cl)cc2)c(Cl)c1.Cc1ccc(C2CCC3C(=O)NCC3C2c2ccc(Cl)cc2)c(Cl)c1.

What is the InChIKey of tert-butyl 6-(2-chloro-4-methylphenyl)-7-(4-chlorophenyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-2-carboxylate;bis(5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one);5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one;5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one;5-(2-chloro-4-methylphenyl)-4-(5-chloro-2-pyridinyl)-2-[(3,4-difluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?

The InChIKey is KZHHPZUCEDGIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2F2NO.C28H23Cl2F2NO.C27H24Cl2F2N2O.C26H29Cl2NO3.2C21H21Cl2NO/c2*1-16-2-8-20(24(30)12-16)21-9-10-22-23(27(21)18-4-6-19(29)7-5-18)15-33(28(22)34)14-17-3-11-25(31)26(32)13-17;1-15-2-5-18(22(29)10-15)19-6-7-20-21(26(19)25-9-4-17(28)12-32-25)14-33(27(20)34)13-16-3-8-23(30)24(31)11-16;1-15-5-10-18(22(28)13-15)19-11-12-20-21(23(19)16-6-8-17(27)9-7-16)14-29(24(20)30)25(31)32-26(2,3)4;2*1-12-2-7-15(19(23)10-12)16-8-9-17-18(11-24-21(17)25)20(16)13-3-5-14(22)6-4-13/h2-8,11-13,21-23,27H,9-10,14-15H2,1H3;2-8,11-13,21,27H,9-10,14-15H2,1H3;2-5,8-12,19-21,26H,6-7,13-14H2,1H3;5-10,13,19-21,23H,11-12,14H2,1-4H3;2*2-7,10,16-18,20H,8-9,11H2,1H3,(H,24,25).

What are the key properties of tert-butyl 6-(2-chloro-4-methylphenyl)-7-(4-chlorophenyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-2-carboxylate;bis(5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one);5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one;5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one;5-(2-chloro-4-methylphenyl)-4-(5-chloro-2-pyridinyl)-2-[(3,4-difluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?

tert-butyl 6-(2-chloro-4-methylphenyl)-7-(4-chlorophenyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-2-carboxylate;bis(5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one);5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one;5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one;5-(2-chloro-4-methylphenyl)-4-(5-chloro-2-pyridinyl)-2-[(3,4-difluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one has a molecular weight of 2723.27 g/mol, XLogP of 39.63, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-(2-chloro-4-methylphenyl)-7-(4-chlorophenyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-2-carboxylate;bis(5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,6,7,7a-octahydroisoindol-1-one);5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one;5-(2-chloro-4-methylphenyl)-4-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one;5-(2-chloro-4-methylphenyl)-4-(5-chloro-2-pyridinyl)-2-[(3,4-difluorophenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is sourced from PubChem (CID 159284133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).