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

C33H23BrCl3FN2O5 — CID 4610592

IUPAC6-(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
SMILESCc1ccc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(c6ccc(F)cc6)C(=O)C5(Cl)C4c4cc(Br)ccc4O)C3C2=O)cc1Cl
InChIInChI=1S/C33H23BrCl3FN2O5/c1-15-2-6-19(13-24(15)35)39-28(42)21-10-9-20-23(26(21)29(39)43)14-32(36)30(44)40(18-7-4-17(38)5-8-18)31(45)33(32,37)27(20)22-12-16(34)3-11-25(22)41/h2-9,11-13,21,23,26-27,41H,10,14H2,1H3
InChIKeyRDSMCHCWAPBFTI-UHFFFAOYSA-N
MW732.82 g/mol
LogP7.02
Rot. Bonds3

About 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

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 (PubChem CID 4610592) has the molecular formula C33H23BrCl3FN2O5 and a molecular weight of 732.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID4610592
Molecular FormulaC33H23BrCl3FN2O5
Molecular Weight732.82 g/mol
Exact Mass729.98
IUPAC Name6-(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
SMILESCc1ccc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(c6ccc(F)cc6)C(=O)C5(Cl)C4c4cc(Br)ccc4O)C3C2=O)cc1Cl
InChIInChI=1S/C33H23BrCl3FN2O5/c1-15-2-6-19(13-24(15)35)39-28(42)21-10-9-20-23(26(21)29(39)43)14-32(36)30(44)40(18-7-4-17(38)5-8-18)31(45)33(32,37)27(20)22-12-16(34)3-11-25(22)41/h2-9,11-13,21,23,26-27,41H,10,14H2,1H3
InChIKeyRDSMCHCWAPBFTI-UHFFFAOYSA-N
XLogP7.02
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.82
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3637171
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644089
2-(4-bromophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4180016
(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
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
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
6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxyphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5067317
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645763
6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-8-methyl-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3618417
6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-8-(4-fluorophenyl)-2-(4-iodophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3639580
(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
4-[6-(5-bromo-2-hydroxyphenyl)-6a,9a-dichloro-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 5054666

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(c6ccc(F)cc6)C(=O)C5(Cl)C4c4cc(Br)ccc4O)C3C2=O)cc1Cl.
What is the InChIKey of 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?
The InChIKey is RDSMCHCWAPBFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23BrCl3FN2O5/c1-15-2-6-19(13-24(15)35)39-28(42)21-10-9-20-23(26(21)29(39)43)14-32(36)30(44)40(18-7-4-17(38)5-8-18)31(45)33(32,37)27(20)22-12-16(34)3-11-25(22)41/h2-9,11-13,21,23,26-27,41H,10,14H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 732.82 g/mol, XLogP of 7.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4610592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).