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

C39H36ClFN2O8 — CID 3406804

IUPAC8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-[2-(4-hydroxyphenyl)ethyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(C=CC2C3=CCC4C(=O)N(CCc5ccc(O)cc5)C(=O)C4C3CC3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)C23C)cc(OC)c1O
InChIInChI=1S/C39H36ClFN2O8/c1-39-27(12-6-21-16-31(50-2)34(45)32(17-21)51-3)24-10-11-25-33(37(48)42(35(25)46)15-14-20-4-8-23(44)9-5-20)26(24)19-28(39)36(47)43(38(39)49)22-7-13-30(41)29(40)18-22/h4-10,12-13,16-18,25-28,33,44-45H,11,14-15,19H2,1-3H3
InChIKeyXFWRJYHHUYUJKT-UHFFFAOYSA-N
MW715.17 g/mol
LogP5.93
Rot. Bonds8

About 8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-[2-(4-hydroxyphenyl)ethyl]-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)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-[2-(4-hydroxyphenyl)ethyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3406804) has the molecular formula C39H36ClFN2O8 and a molecular weight of 715.17 g/mol. Its IUPAC name is 8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-[2-(4-hydroxyphenyl)ethyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-[2-(4-hydroxyphenyl)ethyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID3406804
Molecular FormulaC39H36ClFN2O8
Molecular Weight715.17 g/mol
Exact Mass714.21
IUPAC Name8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-[2-(4-hydroxyphenyl)ethyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(C=CC2C3=CCC4C(=O)N(CCc5ccc(O)cc5)C(=O)C4C3CC3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)C23C)cc(OC)c1O
InChIInChI=1S/C39H36ClFN2O8/c1-39-27(12-6-21-16-31(50-2)34(45)32(17-21)51-3)24-10-11-25-33(37(48)42(35(25)46)15-14-20-4-8-23(44)9-5-20)26(24)19-28(39)36(47)43(38(39)49)22-7-13-30(41)29(40)18-22/h4-10,12-13,16-18,25-28,33,44-45H,11,14-15,19H2,1-3H3
InChIKeyXFWRJYHHUYUJKT-UHFFFAOYSA-N
XLogP5.93
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.17
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3517561
8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 4230978
(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659181
6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-[2-(4-hydroxyphenyl)ethyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4577703
8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-methyl-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3571055
8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-3-methylphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4650610
8-(3-chloro-4-fluorophenyl)-6-(1-hydroxynaphthalen-2-yl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4191766
8-(3-chloro-4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-2-[2-(4-hydroxyphenyl)ethyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5200008
(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6658573
8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3268090
[3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 6659313
8-(bromomethyl)-6a,9a-dichloro-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-[2-(4-hydroxyphenyl)ethyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4202077

Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-[2-(4-hydroxyphenyl)ethyl]-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)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-[2-(4-hydroxyphenyl)ethyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3406804) is 8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-[2-(4-hydroxyphenyl)ethyl]-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)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-[2-(4-hydroxyphenyl)ethyl]-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)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-[2-(4-hydroxyphenyl)ethyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C=CC2C3=CCC4C(=O)N(CCc5ccc(O)cc5)C(=O)C4C3CC3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)C23C)cc(OC)c1O.
What is the InChIKey of 8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-[2-(4-hydroxyphenyl)ethyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is XFWRJYHHUYUJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36ClFN2O8/c1-39-27(12-6-21-16-31(50-2)34(45)32(17-21)51-3)24-10-11-25-33(37(48)42(35(25)46)15-14-20-4-8-23(44)9-5-20)26(24)19-28(39)36(47)43(38(39)49)22-7-13-30(41)29(40)18-22/h4-10,12-13,16-18,25-28,33,44-45H,11,14-15,19H2,1-3H3.
What are the key properties of 8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-[2-(4-hydroxyphenyl)ethyl]-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)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-[2-(4-hydroxyphenyl)ethyl]-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 715.17 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-[2-(4-hydroxyphenyl)ethyl]-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 3406804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).