6-(5-chloro-2-hydroxyphenyl)-2,8-diethyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C24H25ClN2O5 — CID 5235634

IUPAC6-(5-chloro-2-hydroxyphenyl)-2,8-diethyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCN1C(=O)C2CC=C3C(CC4C(=O)N(CC)C(=O)C4C3c3cc(Cl)ccc3O)C2C1=O
InChIInChI=1S/C24H25ClN2O5/c1-3-26-21(29)13-7-6-12-14(19(13)23(26)31)10-16-20(24(32)27(4-2)22(16)30)18(12)15-9-11(25)5-8-17(15)28/h5-6,8-9,13-14,16,18-20,28H,3-4,7,10H2,1-2H3
InChIKeyRCQHRSJXPOSSOQ-UHFFFAOYSA-N
MW456.93 g/mol
LogP2.72
Rot. Bonds3

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

6-(5-chloro-2-hydroxyphenyl)-2,8-diethyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5235634) has the molecular formula C24H25ClN2O5 and a molecular weight of 456.93 g/mol. Its IUPAC name is 6-(5-chloro-2-hydroxyphenyl)-2,8-diethyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name6-(5-chloro-2-hydroxyphenyl)-2,8-diethyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID5235634
Molecular FormulaC24H25ClN2O5
Molecular Weight456.93 g/mol
Exact Mass456.15
IUPAC Name6-(5-chloro-2-hydroxyphenyl)-2,8-diethyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCN1C(=O)C2CC=C3C(CC4C(=O)N(CC)C(=O)C4C3c3cc(Cl)ccc3O)C2C1=O
InChIInChI=1S/C24H25ClN2O5/c1-3-26-21(29)13-7-6-12-14(19(13)23(26)31)10-16-20(24(32)27(4-2)22(16)30)18(12)15-9-11(25)5-8-17(15)28/h5-6,8-9,13-14,16,18-20,28H,3-4,7,10H2,1-2H3
InChIKeyRCQHRSJXPOSSOQ-UHFFFAOYSA-N
XLogP2.72
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(5-chloro-2-hydroxyphenyl)-2,8-diethyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

2,8-diethyl-6-(3-fluoro-4-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3270531
2,8-diethyl-6-(4-hydroxy-3-methylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4188630
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-2,8-bis(3-chloro-4-methylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638023
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-diethyl-6-(3-hydroxy-4-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638355
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-dibenzyl-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6637977
3-[6-(5-bromo-2-hydroxyphenyl)-8-(2-carboxyethyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 3295970
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-chlorophenyl)-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638062
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-2,8-bis(3-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638035
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(3-chlorophenyl)-2-ethyl-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651717
4-[6-(5-bromo-2-hydroxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 3266756
6-(5-bromo-2-hydroxyphenyl)-2,8-ditert-butyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3450232
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-chlorophenyl)-6-(4-hydroxy-3-methylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638518

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-hydroxyphenyl)-2,8-diethyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 6-(5-chloro-2-hydroxyphenyl)-2,8-diethyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5235634) is 6-(5-chloro-2-hydroxyphenyl)-2,8-diethyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 6-(5-chloro-2-hydroxyphenyl)-2,8-diethyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 6-(5-chloro-2-hydroxyphenyl)-2,8-diethyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCN1C(=O)C2CC=C3C(CC4C(=O)N(CC)C(=O)C4C3c3cc(Cl)ccc3O)C2C1=O.
What is the InChIKey of 6-(5-chloro-2-hydroxyphenyl)-2,8-diethyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is RCQHRSJXPOSSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O5/c1-3-26-21(29)13-7-6-12-14(19(13)23(26)31)10-16-20(24(32)27(4-2)22(16)30)18(12)15-9-11(25)5-8-17(15)28/h5-6,8-9,13-14,16,18-20,28H,3-4,7,10H2,1-2H3.
What are the key properties of 6-(5-chloro-2-hydroxyphenyl)-2,8-diethyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6-(5-chloro-2-hydroxyphenyl)-2,8-diethyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 456.93 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-hydroxyphenyl)-2,8-diethyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5235634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).