6-(5-chloro-2-hydroxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C39H32ClNO7 — CID 4616624

About 6-(5-chloro-2-hydroxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

6-(5-chloro-2-hydroxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4616624) has the molecular formula C39H32ClNO7 and a molecular weight of 662.14 g/mol. Its IUPAC name is 6-(5-chloro-2-hydroxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 6-(5-chloro-2-hydroxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4616624
• Molecular Formula: C39H32ClNO7
• Molecular Weight: 662.14 g/mol
• Exact Mass: 661.19
• IUPAC Name: 6-(5-chloro-2-hydroxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1ccc(OC)c(C=Cc2ccc(N3C(=O)C4CC=C5C(c6cc(Cl)ccc6O)C6=C(CC5C4C3=O)C(=O)C(C)=CC6=O)cc2)c1
• InChI: InChI=1S/C39H32ClNO7/c1-20-16-32(43)36-30(37(20)44)19-28-26(34(36)29-18-23(40)8-14-31(29)42)12-13-27-35(28)39(46)41(38(27)45)24-9-5-21(6-10-24)4-7-22-17-25(47-2)11-15-33(22)48-3/h4-12,14-18,27-28,34-35,42H,13,19H2,1-3H3
• InChIKey: HNFABCKVVHXIDP-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.14
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'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 6-(5-chloro-2-hydroxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 6-(5-chloro-2-hydroxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4616624) is 6-(5-chloro-2-hydroxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 6-(5-chloro-2-hydroxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 6-(5-chloro-2-hydroxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1ccc(OC)c(C=Cc2ccc(N3C(=O)C4CC=C5C(c6cc(Cl)ccc6O)C6=C(CC5C4C3=O)C(=O)C(C)=CC6=O)cc2)c1.

What is the InChIKey of 6-(5-chloro-2-hydroxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is HNFABCKVVHXIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32ClNO7/c1-20-16-32(43)36-30(37(20)44)19-28-26(34(36)29-18-23(40)8-14-31(29)42)12-13-27-35(28)39(46)41(38(27)45)24-9-5-21(6-10-24)4-7-22-17-25(47-2)11-15-33(22)48-3/h4-12,14-18,27-28,34-35,42H,13,19H2,1-3H3.

What are the key properties of 6-(5-chloro-2-hydroxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

6-(5-chloro-2-hydroxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 662.14 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-chloro-2-hydroxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4616624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).