6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C30H27Cl3N2O6 — CID 3331992

IUPAC6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-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(C)C(=O)C5(Cl)C4c4ccc(OCCO)cc4)C3C2=O)cc1Cl
InChIInChI=1S/C30H27Cl3N2O6/c1-15-3-6-17(13-22(15)31)35-25(37)20-10-9-19-21(23(20)26(35)38)14-29(32)27(39)34(2)28(40)30(29,33)24(19)16-4-7-18(8-5-16)41-12-11-36/h3-9,13,20-21,23-24,36H,10-12,14H2,1-2H3
InChIKeyAQXQOLLYNVZCAZ-UHFFFAOYSA-N
MW617.91 g/mol
LogP4.21
Rot. Bonds5

About 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3331992) has the molecular formula C30H27Cl3N2O6 and a molecular weight of 617.91 g/mol. Its IUPAC name is 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-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-(3-chloro-4-methylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID3331992
Molecular FormulaC30H27Cl3N2O6
Molecular Weight617.91 g/mol
Exact Mass616.09
IUPAC Name6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-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(C)C(=O)C5(Cl)C4c4ccc(OCCO)cc4)C3C2=O)cc1Cl
InChIInChI=1S/C30H27Cl3N2O6/c1-15-3-6-17(13-22(15)31)35-25(37)20-10-9-19-21(23(20)26(35)38)14-29(32)27(39)34(2)28(40)30(29,33)24(19)16-4-7-18(8-5-16)41-12-11-36/h3-9,13,20-21,23-24,36H,10-12,14H2,1-2H3
InChIKeyAQXQOLLYNVZCAZ-UHFFFAOYSA-N
XLogP4.21
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.91
LogP ≤ 54.21
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

(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a,9a-dichloro-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647397
6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4180056
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645571
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
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647091
(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
6a,9a-dichloro-2-(4-chlorophenyl)-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5099157
6a,9a-dichloro-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3350590
4-[(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6647415
6a,9a-dichloro-2-(4-ethylphenyl)-8-(4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4682097
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647246
6a,9a-dichloro-6-(4-hydroxyphenyl)-2-(4-iodophenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5162509

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-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-(3-chloro-4-methylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3331992) is 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-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-(3-chloro-4-methylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-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-(3-chloro-4-methylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-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(C)C(=O)C5(Cl)C4c4ccc(OCCO)cc4)C3C2=O)cc1Cl.
What is the InChIKey of 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is AQXQOLLYNVZCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl3N2O6/c1-15-3-6-17(13-22(15)31)35-25(37)20-10-9-19-21(23(20)26(35)38)14-29(32)27(39)34(2)28(40)30(29,33)24(19)16-4-7-18(8-5-16)41-12-11-36/h3-9,13,20-21,23-24,36H,10-12,14H2,1-2H3.
What are the key properties of 6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6a,9a-dichloro-2-(3-chloro-4-methylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 617.91 g/mol, XLogP of 4.21, 5 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)-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3331992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).