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

C30H25BrCl2N2O6 — CID 3460158

IUPAC2-(4-acetylphenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-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(CBr)C(=O)C5(Cl)C4c4cccc(C)c4O)C3C2=O)cc1
InChIInChI=1S/C30H25BrCl2N2O6/c1-14-4-3-5-20(24(14)37)23-18-10-11-19-22(21(18)12-29(32)27(40)34(13-31)28(41)30(23,29)33)26(39)35(25(19)38)17-8-6-16(7-9-17)15(2)36/h3-10,19,21-23,37H,11-13H2,1-2H3
InChIKeyOIADNBJBMZZTPV-UHFFFAOYSA-N
MW660.35 g/mol
LogP4.82
Rot. Bonds4

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

2-(4-acetylphenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3460158) has the molecular formula C30H25BrCl2N2O6 and a molecular weight of 660.35 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name2-(4-acetylphenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID3460158
Molecular FormulaC30H25BrCl2N2O6
Molecular Weight660.35 g/mol
Exact Mass658.03
IUPAC Name2-(4-acetylphenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-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(CBr)C(=O)C5(Cl)C4c4cccc(C)c4O)C3C2=O)cc1
InChIInChI=1S/C30H25BrCl2N2O6/c1-14-4-3-5-20(24(14)37)23-18-10-11-19-22(21(18)12-29(32)27(40)34(13-31)28(41)30(23,29)33)26(39)35(25(19)38)17-8-6-16(7-9-17)15(2)36/h3-10,19,21-23,37H,11-13H2,1-2H3
InChIKeyOIADNBJBMZZTPV-UHFFFAOYSA-N
XLogP4.82
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.35
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

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
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-2-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642502
8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4581470
4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 6643583
8-(bromomethyl)-6a,9a-dichloro-2-ethyl-6-(2-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4153626
(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
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(bromomethyl)-6a,9a-dichloro-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647062
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646454
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-2-(4-iodophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647664
(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
8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4187332
2-(4-anilinophenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5198779

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 2-(4-acetylphenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3460158) is 2-(4-acetylphenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-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)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 2-(4-acetylphenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-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(CBr)C(=O)C5(Cl)C4c4cccc(C)c4O)C3C2=O)cc1.
What is the InChIKey of 2-(4-acetylphenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is OIADNBJBMZZTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrCl2N2O6/c1-14-4-3-5-20(24(14)37)23-18-10-11-19-22(21(18)12-29(32)27(40)34(13-31)28(41)30(23,29)33)26(39)35(25(19)38)17-8-6-16(7-9-17)15(2)36/h3-10,19,21-23,37H,11-13H2,1-2H3.
What are the key properties of 2-(4-acetylphenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
2-(4-acetylphenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 660.35 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenyl)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3460158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).