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

C34H20Cl3F5N2O6 — CID 5222570

IUPAC2-(4-acetylphenyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCC(=O)c1ccc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(c6c(F)c(F)c(F)c(F)c6F)C(=O)C5(Cl)C4c4cc(Cl)ccc4O)C3C2=O)cc1
InChIInChI=1S/C34H20Cl3F5N2O6/c1-12(45)13-2-5-15(6-3-13)43-29(47)17-8-7-16-19(21(17)30(43)48)11-33(36)31(49)44(28-26(41)24(39)23(38)25(40)27(28)42)32(50)34(33,37)22(16)18-10-14(35)4-9-20(18)46/h2-7,9-10,17,19,21-22,46H,8,11H2,1H3
InChIKeyGHBMFHCZQRAUQC-UHFFFAOYSA-N
MW753.89 g/mol
LogP6.71
Rot. Bonds4

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

2-(4-acetylphenyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5222570) has the molecular formula C34H20Cl3F5N2O6 and a molecular weight of 753.89 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name2-(4-acetylphenyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID5222570
Molecular FormulaC34H20Cl3F5N2O6
Molecular Weight753.89 g/mol
Exact Mass752.03
IUPAC Name2-(4-acetylphenyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCC(=O)c1ccc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(c6c(F)c(F)c(F)c(F)c6F)C(=O)C5(Cl)C4c4cc(Cl)ccc4O)C3C2=O)cc1
InChIInChI=1S/C34H20Cl3F5N2O6/c1-12(45)13-2-5-15(6-3-13)43-29(47)17-8-7-16-19(21(17)30(43)48)11-33(36)31(49)44(28-26(41)24(39)23(38)25(40)27(28)42)32(50)34(33,37)22(16)18-10-14(35)4-9-20(18)46/h2-7,9-10,17,19,21-22,46H,8,11H2,1H3
InChIKeyGHBMFHCZQRAUQC-UHFFFAOYSA-N
XLogP6.71
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.89
LogP ≤ 56.71
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 2-(4-acetylphenyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

2-(4-acetylphenyl)-6a,9a-dichloro-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 4071740
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6a,9a-dichloro-6-(2-chloro-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 6645048
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-chlorophenyl)-6-(2-hydroxy-5-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 6643368
6a,9a-dichloro-2-(4-chlorophenyl)-6-(2-hydroxy-5-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 4594776
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6a,9a-dichloro-6-(4-hydroxy-2-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 6645504
[3-[6a,9a-dichloro-6-(5-chloro-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]phenyl]boronic acid
CID 4128041
6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4179489
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645040
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-2-(4-ethylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643058
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-(4-iodophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643826
4-[6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-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 3445570
(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

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 2-(4-acetylphenyl)-6a,9a-dichloro-6-(5-chloro-2-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 5222570) is 2-(4-acetylphenyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 2-(4-acetylphenyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 2-(4-acetylphenyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CC(=O)c1ccc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(c6c(F)c(F)c(F)c(F)c6F)C(=O)C5(Cl)C4c4cc(Cl)ccc4O)C3C2=O)cc1.
What is the InChIKey of 2-(4-acetylphenyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is GHBMFHCZQRAUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20Cl3F5N2O6/c1-12(45)13-2-5-15(6-3-13)43-29(47)17-8-7-16-19(21(17)30(43)48)11-33(36)31(49)44(28-26(41)24(39)23(38)25(40)27(28)42)32(50)34(33,37)22(16)18-10-14(35)4-9-20(18)46/h2-7,9-10,17,19,21-22,46H,8,11H2,1H3.
What are the key properties of 2-(4-acetylphenyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
2-(4-acetylphenyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 753.89 g/mol, XLogP of 6.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5222570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).