4-[7-[1-(1-benzofuran-2-yl)ethoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[(4-fluoro-1-benzothiophen-2-yl)methoxy]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-[7-(1-naphthalen-2-ylethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
C74H64FN3O12S — CID 158871969
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[7-[1-(1-benzofuran-2-yl)ethoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[(4-fluoro-1-benzothiophen-2-yl)methoxy]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-[7-(1-naphthalen-2-ylethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESC=C1CCC(N2Cc3c(OCc4cc5c(F)cccc5s4)cccc3C2=O)C(=O)C1.CC(Oc1cccc2c1CN(C1CCC(=O)CC1=O)C2=O)c1cc2ccccc2o1.CC(Oc1cccc2c1CN(C1CCC(=O)CC1=O)C2=O)c1ccc2ccccc2c1
InChIInChI=1S/C26H23NO4.C24H20FNO3S.C24H21NO5/c1-16(18-10-9-17-5-2-3-6-19(17)13-18)31-25-8-4-7-21-22(25)15-27(26(21)30)23-12-11-20(28)14-24(23)29;1-14-8-9-20(21(27)10-14)26-12-18-16(24(26)28)4-2-6-22(18)29-13-15-11-17-19(25)5-3-7-23(17)30-15;1-14(23-11-15-5-2-3-7-21(15)30-23)29-22-8-4-6-17-18(22)13-25(24(17)28)19-10-9-16(26)12-20(19)27/h2-10,13,16,23H,11-12,14-15H2,1H3;2-7,11,20H,1,8-10,12-13H2;2-8,11,14,19H,9-10,12-13H2,1H3
InChIKeyJBYNIOUPJKWVLB-UHFFFAOYSA-N
MW1238.40 g/mol
LogP14.10
Rot. Bonds12
About 4-[7-[1-(1-benzofuran-2-yl)ethoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[(4-fluoro-1-benzothiophen-2-yl)methoxy]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-[7-(1-naphthalen-2-ylethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
4-[7-[1-(1-benzofuran-2-yl)ethoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[(4-fluoro-1-benzothiophen-2-yl)methoxy]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-[7-(1-naphthalen-2-ylethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 158871969) has the molecular formula C74H64FN3O12S and a molecular weight of 1238.40 g/mol. Its IUPAC name is 4-[7-[1-(1-benzofuran-2-yl)ethoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[(4-fluoro-1-benzothiophen-2-yl)methoxy]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-[7-(1-naphthalen-2-ylethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.
Molecular Properties
| Compound Name | 4-[7-[1-(1-benzofuran-2-yl)ethoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[(4-fluoro-1-benzothiophen-2-yl)methoxy]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-[7-(1-naphthalen-2-ylethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione |
|---|---|
| PubChem CID | 158871969 |
| Molecular Formula | C74H64FN3O12S |
| Molecular Weight | 1238.40 g/mol |
| Exact Mass | 1237.42 |
| IUPAC Name | 4-[7-[1-(1-benzofuran-2-yl)ethoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[(4-fluoro-1-benzothiophen-2-yl)methoxy]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-[7-(1-naphthalen-2-ylethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione |
| SMILES | C=C1CCC(N2Cc3c(OCc4cc5c(F)cccc5s4)cccc3C2=O)C(=O)C1.CC(Oc1cccc2c1CN(C1CCC(=O)CC1=O)C2=O)c1cc2ccccc2o1.CC(Oc1cccc2c1CN(C1CCC(=O)CC1=O)C2=O)c1ccc2ccccc2c1 |
| InChI | InChI=1S/C26H23NO4.C24H20FNO3S.C24H21NO5/c1-16(18-10-9-17-5-2-3-6-19(17)13-18)31-25-8-4-7-21-22(25)15-27(26(21)30)23-12-11-20(28)14-24(23)29;1-14-8-9-20(21(27)10-14)26-12-18-16(24(26)28)4-2-6-22(18)29-13-15-11-17-19(25)5-3-7-23(17)30-15;1-14(23-11-15-5-2-3-7-21(15)30-23)29-22-8-4-6-17-18(22)13-25(24(17)28)19-10-9-16(26)12-20(19)27/h2-10,13,16,23H,11-12,14-15H2,1H3;2-7,11,20H,1,8-10,12-13H2;2-8,11,14,19H,9-10,12-13H2,1H3 |
| InChIKey | JBYNIOUPJKWVLB-UHFFFAOYSA-N |
| XLogP | 14.10 |
| TPSA | 187.11 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 91 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1238.40 |
| LogP ≤ 5 | 14.10 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-[7-[1-(1-benzofuran-2-yl)ethoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[(4-fluoro-1-benzothiophen-2-yl)methoxy]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-[7-(1-naphthalen-2-ylethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The IUPAC name of 4-[7-[1-(1-benzofuran-2-yl)ethoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[(4-fluoro-1-benzothiophen-2-yl)methoxy]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-[7-(1-naphthalen-2-ylethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 158871969) is 4-[7-[1-(1-benzofuran-2-yl)ethoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[(4-fluoro-1-benzothiophen-2-yl)methoxy]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-[7-(1-naphthalen-2-ylethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.
What is the SMILES notation for 4-[7-[1-(1-benzofuran-2-yl)ethoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[(4-fluoro-1-benzothiophen-2-yl)methoxy]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-[7-(1-naphthalen-2-ylethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The canonical SMILES for 4-[7-[1-(1-benzofuran-2-yl)ethoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[(4-fluoro-1-benzothiophen-2-yl)methoxy]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-[7-(1-naphthalen-2-ylethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is C=C1CCC(N2Cc3c(OCc4cc5c(F)cccc5s4)cccc3C2=O)C(=O)C1.CC(Oc1cccc2c1CN(C1CCC(=O)CC1=O)C2=O)c1cc2ccccc2o1.CC(Oc1cccc2c1CN(C1CCC(=O)CC1=O)C2=O)c1ccc2ccccc2c1.
What is the InChIKey of 4-[7-[1-(1-benzofuran-2-yl)ethoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[(4-fluoro-1-benzothiophen-2-yl)methoxy]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-[7-(1-naphthalen-2-ylethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The InChIKey is JBYNIOUPJKWVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4.C24H20FNO3S.C24H21NO5/c1-16(18-10-9-17-5-2-3-6-19(17)13-18)31-25-8-4-7-21-22(25)15-27(26(21)30)23-12-11-20(28)14-24(23)29;1-14-8-9-20(21(27)10-14)26-12-18-16(24(26)28)4-2-6-22(18)29-13-15-11-17-19(25)5-3-7-23(17)30-15;1-14(23-11-15-5-2-3-7-21(15)30-23)29-22-8-4-6-17-18(22)13-25(24(17)28)19-10-9-16(26)12-20(19)27/h2-10,13,16,23H,11-12,14-15H2,1H3;2-7,11,20H,1,8-10,12-13H2;2-8,11,14,19H,9-10,12-13H2,1H3.
What are the key properties of 4-[7-[1-(1-benzofuran-2-yl)ethoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[(4-fluoro-1-benzothiophen-2-yl)methoxy]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-[7-(1-naphthalen-2-ylethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?
4-[7-[1-(1-benzofuran-2-yl)ethoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[(4-fluoro-1-benzothiophen-2-yl)methoxy]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-[7-(1-naphthalen-2-ylethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 1238.40 g/mol, XLogP of 14.10, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[1-(1-benzofuran-2-yl)ethoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[(4-fluoro-1-benzothiophen-2-yl)methoxy]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;4-[7-(1-naphthalen-2-ylethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 158871969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158871969 — identifiers, structure, computed properties (public domain)
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