8-(3-chloro-4-fluorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C47H38ClFN2O7 — CID 4676877

About 8-(3-chloro-4-fluorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

8-(3-chloro-4-fluorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4676877) has the molecular formula C47H38ClFN2O7 and a molecular weight of 797.28 g/mol. Its IUPAC name is 8-(3-chloro-4-fluorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-(3-chloro-4-fluorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4676877
• Molecular Formula: C47H38ClFN2O7
• Molecular Weight: 797.28 g/mol
• Exact Mass: 796.24
• IUPAC Name: 8-(3-chloro-4-fluorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc(OC)c(C=Cc2ccc(N3C(=O)C4CC=C5C(CC6C(=O)N(c7ccc(F)c(Cl)c7)C(=O)C6(C)C5c5ccc6ccccc6c5O)C4C3=O)cc2)c1
• InChI: InChI=1S/C47H38ClFN2O7/c1-47-36(44(54)51(46(47)56)29-15-20-38(49)37(48)23-29)24-35-32(41(47)34-17-12-26-6-4-5-7-31(26)42(34)52)18-19-33-40(35)45(55)50(43(33)53)28-13-9-25(10-14-28)8-11-27-22-30(57-2)16-21-39(27)58-3/h4-18,20-23,33,35-36,40-41,52H,19,24H2,1-3H3
• InChIKey: SFPNGKXVNGUMIV-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.28
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-4-fluorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 8-(3-chloro-4-fluorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4676877) is 8-(3-chloro-4-fluorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 8-(3-chloro-4-fluorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 8-(3-chloro-4-fluorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc(OC)c(C=Cc2ccc(N3C(=O)C4CC=C5C(CC6C(=O)N(c7ccc(F)c(Cl)c7)C(=O)C6(C)C5c5ccc6ccccc6c5O)C4C3=O)cc2)c1.

What is the InChIKey of 8-(3-chloro-4-fluorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is SFPNGKXVNGUMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38ClFN2O7/c1-47-36(44(54)51(46(47)56)29-15-20-38(49)37(48)23-29)24-35-32(41(47)34-17-12-26-6-4-5-7-31(26)42(34)52)18-19-33-40(35)45(55)50(43(33)53)28-13-9-25(10-14-28)8-11-27-22-30(57-2)16-21-39(27)58-3/h4-18,20-23,33,35-36,40-41,52H,19,24H2,1-3H3.

What are the key properties of 8-(3-chloro-4-fluorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

8-(3-chloro-4-fluorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 797.28 g/mol, XLogP of 8.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-chloro-4-fluorophenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(1-hydroxynaphthalen-2-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4676877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).