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

C34H25Cl3FIN2O6 — CID 4080018

IUPAC6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(C2C3=CCC4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)cc(I)c1O
InChIInChI=1S/C34H25Cl3FIN2O6/c1-15-3-6-19(13-23(15)35)40-29(43)21-10-9-20-22(26(21)30(40)44)14-33(36)31(45)41(18-7-4-17(38)5-8-18)32(46)34(33,37)27(20)16-11-24(39)28(42)25(12-16)47-2/h3-9,11-13,21-22,26-27,42H,10,14H2,1-2H3
InChIKeyBLKHGDRUKAAZDI-UHFFFAOYSA-N
MW809.84 g/mol
LogP6.87
Rot. Bonds4

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

6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4080018) has the molecular formula C34H25Cl3FIN2O6 and a molecular weight of 809.84 g/mol. Its IUPAC name is 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4080018
Molecular FormulaC34H25Cl3FIN2O6
Molecular Weight809.84 g/mol
Exact Mass807.98
IUPAC Name6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(C2C3=CCC4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)cc(I)c1O
InChIInChI=1S/C34H25Cl3FIN2O6/c1-15-3-6-19(13-23(15)35)40-29(43)21-10-9-20-22(26(21)30(40)44)14-33(36)31(45)41(18-7-4-17(38)5-8-18)32(46)34(33,37)27(20)16-11-24(39)28(42)25(12-16)47-2/h3-9,11-13,21-22,26-27,42H,10,14H2,1-2H3
InChIKeyBLKHGDRUKAAZDI-UHFFFAOYSA-N
XLogP6.87
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.84
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-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)-2-(4-bromophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646371
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645915
6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4641233
6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4073462
4-[6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-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 4551074
(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646977
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 6645938
6a,9a-dichloro-8-(4-fluorophenyl)-2-hydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4194002
6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4071961
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646179
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-chlorophenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646522
6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4610592

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4080018) is 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-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-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C2C3=CCC4C(=O)N(c5ccc(C)c(Cl)c5)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)cc(I)c1O.
What is the InChIKey of 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is BLKHGDRUKAAZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25Cl3FIN2O6/c1-15-3-6-19(13-23(15)35)40-29(43)21-10-9-20-22(26(21)30(40)44)14-33(36)31(45)41(18-7-4-17(38)5-8-18)32(46)34(33,37)27(20)16-11-24(39)28(42)25(12-16)47-2/h3-9,11-13,21-22,26-27,42H,10,14H2,1-2H3.
What are the key properties of 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 809.84 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4080018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).