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

C30H26Cl2N2O6 — CID 3468593

IUPAC6a,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
SMILESC=Cc1ccc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(C)C(=O)C5(Cl)C4c4cc(OC)ccc4O)C3C2=O)cc1
InChIInChI=1S/C30H26Cl2N2O6/c1-4-15-5-7-16(8-6-15)34-25(36)19-11-10-18-21(23(19)26(34)37)14-29(31)27(38)33(2)28(39)30(29,32)24(18)20-13-17(40-3)9-12-22(20)35/h4-10,12-13,19,21,23-24,35H,1,11,14H2,2-3H3
InChIKeyBVJCSHLMQNSLJO-UHFFFAOYSA-N
MW581.45 g/mol
LogP4.24
Rot. Bonds4

About 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

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 (PubChem CID 3468593) has the molecular formula C30H26Cl2N2O6 and a molecular weight of 581.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6a,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
PubChem CID3468593
Molecular FormulaC30H26Cl2N2O6
Molecular Weight581.45 g/mol
Exact Mass580.12
IUPAC Name6a,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
SMILESC=Cc1ccc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(C)C(=O)C5(Cl)C4c4cc(OC)ccc4O)C3C2=O)cc1
InChIInChI=1S/C30H26Cl2N2O6/c1-4-15-5-7-16(8-6-15)34-25(36)19-11-10-18-21(23(19)26(34)37)14-29(31)27(38)33(2)28(39)30(29,32)24(18)20-13-17(40-3)9-12-22(20)35/h4-10,12-13,19,21,23-24,35H,1,11,14H2,2-3H3
InChIKeyBVJCSHLMQNSLJO-UHFFFAOYSA-N
XLogP4.24
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.45
LogP ≤ 54.24
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6a,9a-dichloro-6-(2-hydroxy-5-methoxyphenyl)-8-methyl-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4646027
6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3514887
6a,9a-dichloro-2-(4-ethenylphenyl)-6-(4-hydroxynaphthalen-1-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4280825
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(5-chloro-2-hydroxyphenyl)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643147
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(4-ethenylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646631
6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4149233
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642706
6a,9a-dichloro-2-ethyl-6-(2-hydroxy-5-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4136801
6a,9a-dichloro-2-(4-ethenylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5044839
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
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-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 6645883
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=Cc1ccc(N2C(=O)C3CC=C4C(CC5(Cl)C(=O)N(C)C(=O)C5(Cl)C4c4cc(OC)ccc4O)C3C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is BVJCSHLMQNSLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N2O6/c1-4-15-5-7-16(8-6-15)34-25(36)19-11-10-18-21(23(19)26(34)37)14-29(31)27(38)33(2)28(39)30(29,32)24(18)20-13-17(40-3)9-12-22(20)35/h4-10,12-13,19,21,23-24,35H,1,11,14H2,2-3H3.
What are the key properties of 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?
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 has a molecular weight of 581.45 g/mol, XLogP of 4.24, 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-(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 is sourced from PubChem (CID 3468593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).