6a,9a-dichloro-6-(2-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C35H25Cl2F5N2O7 — CID 3646100

About 6a,9a-dichloro-6-(2-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-6-(2-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3646100) has the molecular formula C35H25Cl2F5N2O7 and a molecular weight of 751.49 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(2-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a,9a-dichloro-6-(2-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3646100
• Molecular Formula: C35H25Cl2F5N2O7
• Molecular Weight: 751.49 g/mol
• Exact Mass: 750.10
• IUPAC Name: 6a,9a-dichloro-6-(2-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cccc(C2C3=CCC4C(=O)N(CCc5ccc(O)cc5)C(=O)C4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)c1O
• InChI: InChI=1S/C35H25Cl2F5N2O7/c1-51-20-4-2-3-18(29(20)46)22-16-9-10-17-21(31(48)43(30(17)47)12-11-14-5-7-15(45)8-6-14)19(16)13-34(36)32(49)44(33(50)35(22,34)37)28-26(41)24(39)23(38)25(40)27(28)42/h2-9,17,19,21-22,45-46H,10-13H2,1H3
• InChIKey: MLUDSFLJFQZHOR-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 124.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.49
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-6-(2-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6a,9a-dichloro-6-(2-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3646100) is 6a,9a-dichloro-6-(2-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6a,9a-dichloro-6-(2-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6a,9a-dichloro-6-(2-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cccc(C2C3=CCC4C(=O)N(CCc5ccc(O)cc5)C(=O)C4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)c1O.

What is the InChIKey of 6a,9a-dichloro-6-(2-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is MLUDSFLJFQZHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25Cl2F5N2O7/c1-51-20-4-2-3-18(29(20)46)22-16-9-10-17-21(31(48)43(30(17)47)12-11-14-5-7-15(45)8-6-14)19(16)13-34(36)32(49)44(33(50)35(22,34)37)28-26(41)24(39)23(38)25(40)27(28)42/h2-9,17,19,21-22,45-46H,10-13H2,1H3.

What are the key properties of 6a,9a-dichloro-6-(2-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6a,9a-dichloro-6-(2-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 751.49 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-6-(2-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3646100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).