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

C33H21Cl2F5N2O6 — CID 3698152

IUPAC6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cccc(O)c1C1C2=CCC3C(=O)N(c4ccccc4)C(=O)C3C2CC2(Cl)C(=O)N(c3c(F)c(F)c(F)c(F)c3F)C(=O)C12Cl
InChIInChI=1S/C33H21Cl2F5N2O6/c1-48-18-9-5-8-17(43)20(18)21-14-10-11-15-19(29(45)41(28(15)44)13-6-3-2-4-7-13)16(14)12-32(34)30(46)42(31(47)33(21,32)35)27-25(39)23(37)22(36)24(38)26(27)40/h2-10,15-16,19,21,43H,11-12H2,1H3
InChIKeyLFQFKFXQWKFNBO-UHFFFAOYSA-N
MW707.44 g/mol
LogP5.86
Rot. Bonds4

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

6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3698152) has the molecular formula C33H21Cl2F5N2O6 and a molecular weight of 707.44 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID3698152
Molecular FormulaC33H21Cl2F5N2O6
Molecular Weight707.44 g/mol
Exact Mass706.07
IUPAC Name6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cccc(O)c1C1C2=CCC3C(=O)N(c4ccccc4)C(=O)C3C2CC2(Cl)C(=O)N(c3c(F)c(F)c(F)c(F)c3F)C(=O)C12Cl
InChIInChI=1S/C33H21Cl2F5N2O6/c1-48-18-9-5-8-17(43)20(18)21-14-10-11-15-19(29(45)41(28(15)44)13-6-3-2-4-7-13)16(14)12-32(34)30(46)42(31(47)33(21,32)35)27-25(39)23(37)22(36)24(38)26(27)40/h2-10,15-16,19,21,43H,11-12H2,1H3
InChIKeyLFQFKFXQWKFNBO-UHFFFAOYSA-N
XLogP5.86
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.44
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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

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Related Compounds

3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 6644304
4-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 6644305
6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-2-(3-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4688594
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-2-(3-nitrophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644291
6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
CID 5107384
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642753
2-(4-bromophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4224937
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-2,6-dimethoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 6645824
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646705
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-2-hydroxy-6-(2-hydroxy-6-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644245
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a,9a-dichloro-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642913
6a,9a-dichloro-2-(4-ethylphenyl)-6-(2-hydroxy-3-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5047354

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-phenyl-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-6-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3698152) is 6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-phenyl-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-6-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-phenyl-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-6-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cccc(O)c1C1C2=CCC3C(=O)N(c4ccccc4)C(=O)C3C2CC2(Cl)C(=O)N(c3c(F)c(F)c(F)c(F)c3F)C(=O)C12Cl.
What is the InChIKey of 6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is LFQFKFXQWKFNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21Cl2F5N2O6/c1-48-18-9-5-8-17(43)20(18)21-14-10-11-15-19(29(45)41(28(15)44)13-6-3-2-4-7-13)16(14)12-32(34)30(46)42(31(47)33(21,32)35)27-25(39)23(37)22(36)24(38)26(27)40/h2-10,15-16,19,21,43H,11-12H2,1H3.
What are the key properties of 6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 707.44 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3698152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).