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

C29H22BrCl3N2O5 — CID 3675248

IUPAC8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethenylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESC=Cc1ccc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(CBr)C(=O)C5(Cl)C4c4cc(Cl)ccc4O)C3C2=O)cc1
InChIInChI=1S/C29H22BrCl3N2O5/c1-2-14-3-6-16(7-4-14)35-24(37)18-9-8-17-20(22(18)25(35)38)12-28(32)26(39)34(13-30)27(40)29(28,33)23(17)19-11-15(31)5-10-21(19)36/h2-8,10-11,18,20,22-23,36H,1,9,12-13H2
InChIKeyYKQWIBREZHOSLM-UHFFFAOYSA-N
MW664.77 g/mol
LogP5.60
Rot. Bonds4

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

8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethenylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3675248) has the molecular formula C29H22BrCl3N2O5 and a molecular weight of 664.77 g/mol. Its IUPAC name is 8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethenylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethenylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID3675248
Molecular FormulaC29H22BrCl3N2O5
Molecular Weight664.77 g/mol
Exact Mass661.98
IUPAC Name8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethenylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESC=Cc1ccc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(CBr)C(=O)C5(Cl)C4c4cc(Cl)ccc4O)C3C2=O)cc1
InChIInChI=1S/C29H22BrCl3N2O5/c1-2-14-3-6-16(7-4-14)35-24(37)18-9-8-17-20(22(18)25(35)38)12-28(32)26(39)34(13-30)27(40)29(28,33)23(17)19-11-15(31)5-10-21(19)36/h2-8,10-11,18,20,22-23,36H,1,9,12-13H2
InChIKeyYKQWIBREZHOSLM-UHFFFAOYSA-N
XLogP5.60
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.77
LogP ≤ 55.60
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethenylphenyl)-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)-8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643096
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-(4-ethenylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643401
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-(4-ethenylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643857
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-(4-chlorophenyl)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642190
8-(bromomethyl)-6a,9a-dichloro-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4676493
8-(bromomethyl)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3271935
6a,9a-dichloro-2-(4-ethenylphenyl)-6-(2-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3468593
8-(bromomethyl)-6a,9a-dichloro-2-(4-chlorophenyl)-6-(2-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5093512
8-(bromomethyl)-6a,9a-dichloro-2-(4-chlorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3624846
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646598
8-(bromomethyl)-6a,9a-dichloro-2-(4-ethylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4123183
6-(5-bromo-2-hydroxyphenyl)-8-(bromomethyl)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3452976

Frequently Asked Questions

What is the IUPAC name of 8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethenylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethenylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3675248) is 8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethenylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethenylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethenylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is C=Cc1ccc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(CBr)C(=O)C5(Cl)C4c4cc(Cl)ccc4O)C3C2=O)cc1.
What is the InChIKey of 8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethenylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is YKQWIBREZHOSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrCl3N2O5/c1-2-14-3-6-16(7-4-14)35-24(37)18-9-8-17-20(22(18)25(35)38)12-28(32)26(39)34(13-30)27(40)29(28,33)23(17)19-11-15(31)5-10-21(19)36/h2-8,10-11,18,20,22-23,36H,1,9,12-13H2.
What are the key properties of 8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethenylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethenylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 664.77 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(bromomethyl)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-(4-ethenylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3675248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).