4-[7-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione

C91H88N8O18S — CID 159325048

About 4-[7-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[7-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 159325048) has the molecular formula C91H88N8O18S and a molecular weight of 1613.81 g/mol. Its IUPAC name is 4-[7-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[7-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 159325048
• Molecular Formula: C91H88N8O18S
• Molecular Weight: 1613.81 g/mol
• Exact Mass: 1612.59
• IUPAC Name: 4-[7-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: CN1Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2C1.Cc1c(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)oc2ccccc12.O=C1CCC(N2Cc3c(OCc4ccccn4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4nc(CN5CCOCC5)cs4)cccc3C2=O)C(=O)C1
• InChI: InChI=1S/C24H24N2O4.C24H21NO5.C23H25N3O5S.C20H18N2O4/c1-25-11-16-6-5-15(9-17(16)12-25)14-30-23-4-2-3-19-20(23)13-26(24(19)29)21-8-7-18(27)10-22(21)28;1-14-16-5-2-3-7-22(16)30-23(14)13-29-21-8-4-6-17-18(21)12-25(24(17)28)19-10-9-15(26)11-20(19)27;27-16-4-5-19(20(28)10-16)26-12-18-17(23(26)29)2-1-3-21(18)31-13-22-24-15(14-32-22)11-25-6-8-30-9-7-25;23-14-7-8-17(18(24)10-14)22-11-16-15(20(22)25)5-3-6-19(16)26-12-13-4-1-2-9-21-13/h2-6,9,21H,7-8,10-14H2,1H3;2-8,19H,9-13H2,1H3;1-3,14,19H,4-13H2;1-6,9,17H,7-8,10-12H2
• InChIKey: LEGFPKIWKVNROG-UHFFFAOYSA-N
• XLogP: 11.33
• TPSA: 309.35 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1613.81
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The IUPAC name of 4-[7-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 159325048) is 4-[7-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione.

What is the SMILES notation for 4-[7-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The canonical SMILES for 4-[7-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione is CN1Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2C1.Cc1c(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)oc2ccccc12.O=C1CCC(N2Cc3c(OCc4ccccn4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4nc(CN5CCOCC5)cs4)cccc3C2=O)C(=O)C1.

What is the InChIKey of 4-[7-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The InChIKey is LEGFPKIWKVNROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4.C24H21NO5.C23H25N3O5S.C20H18N2O4/c1-25-11-16-6-5-15(9-17(16)12-25)14-30-23-4-2-3-19-20(23)13-26(24(19)29)21-8-7-18(27)10-22(21)28;1-14-16-5-2-3-7-22(16)30-23(14)13-29-21-8-4-6-17-18(21)12-25(24(17)28)19-10-9-15(26)11-20(19)27;27-16-4-5-19(20(28)10-16)26-12-18-17(23(26)29)2-1-3-21(18)31-13-22-24-15(14-32-22)11-25-6-8-30-9-7-25;23-14-7-8-17(18(24)10-14)22-11-16-15(20(22)25)5-3-6-19(16)26-12-13-4-1-2-9-21-13/h2-6,9,21H,7-8,10-14H2,1H3;2-8,19H,9-13H2,1H3;1-3,14,19H,4-13H2;1-6,9,17H,7-8,10-12H2.

What are the key properties of 4-[7-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione?

4-[7-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 1613.81 g/mol, XLogP of 11.33, 18 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 159325048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).