6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-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

C34H23Cl2F5N2O6 — CID 3283116

IUPAC6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-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
SMILESCCOc1cc(C2C3=CCC4C(=O)N(c5ccccc5)C(=O)C4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)ccc1O
InChIInChI=1S/C34H23Cl2F5N2O6/c1-2-49-20-12-14(8-11-19(20)44)22-16-9-10-17-21(30(46)42(29(17)45)15-6-4-3-5-7-15)18(16)13-33(35)31(47)43(32(48)34(22,33)36)28-26(40)24(38)23(37)25(39)27(28)41/h3-9,11-12,17-18,21-22,44H,2,10,13H2,1H3
InChIKeyPDBYRGPEMFJMPN-UHFFFAOYSA-N
MW721.46 g/mol
LogP6.25
Rot. Bonds5

About 6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-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-(3-ethoxy-4-hydroxyphenyl)-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 3283116) has the molecular formula C34H23Cl2F5N2O6 and a molecular weight of 721.46 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-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-(3-ethoxy-4-hydroxyphenyl)-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 CID3283116
Molecular FormulaC34H23Cl2F5N2O6
Molecular Weight721.46 g/mol
Exact Mass720.09
IUPAC Name6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-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
SMILESCCOc1cc(C2C3=CCC4C(=O)N(c5ccccc5)C(=O)C4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)ccc1O
InChIInChI=1S/C34H23Cl2F5N2O6/c1-2-49-20-12-14(8-11-19(20)44)22-16-9-10-17-21(30(46)42(29(17)45)15-6-4-3-5-7-15)18(16)13-33(35)31(47)43(32(48)34(22,33)36)28-26(40)24(38)23(37)25(39)27(28)41/h3-9,11-12,17-18,21-22,44H,2,10,13H2,1H3
InChIKeyPDBYRGPEMFJMPN-UHFFFAOYSA-N
XLogP6.25
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.46
LogP ≤ 56.25
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-(3-ethoxy-4-hydroxyphenyl)-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

(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645603
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-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 6645659
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645625
6a,9a-dichloro-2-(4-ethylphenyl)-6-(4-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 3527324
2-(4-anilinophenyl)-6a,9a-dichloro-6-(4-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 3349845
4-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 6645635
6a,9a-dichloro-2-(4-ethylphenyl)-6-(4-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4987514
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-ethylphenyl)-6-(3-fluoro-4-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644882
6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-2-(4-morpholin-4-ylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5063023
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
6a,9a-dichloro-6-(4-hydroxy-3-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 4075378
4-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-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 6642633

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-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-(3-ethoxy-4-hydroxyphenyl)-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 3283116) is 6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-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-(3-ethoxy-4-hydroxyphenyl)-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-(3-ethoxy-4-hydroxyphenyl)-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 CCOc1cc(C2C3=CCC4C(=O)N(c5ccccc5)C(=O)C4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)ccc1O.
What is the InChIKey of 6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-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 PDBYRGPEMFJMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23Cl2F5N2O6/c1-2-49-20-12-14(8-11-19(20)44)22-16-9-10-17-21(30(46)42(29(17)45)15-6-4-3-5-7-15)18(16)13-33(35)31(47)43(32(48)34(22,33)36)28-26(40)24(38)23(37)25(39)27(28)41/h3-9,11-12,17-18,21-22,44H,2,10,13H2,1H3.
What are the key properties of 6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-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-(3-ethoxy-4-hydroxyphenyl)-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 721.46 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-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 3283116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).