N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-6-methoxy-1-benzofuran-3-carboxamide

C25H20N2O7 — CID 58307187

IUPACN-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-6-methoxy-1-benzofuran-3-carboxamide
SMILESCOc1ccc2c(C(=O)NCc3cccc4c3C(=O)N(C3CCC(=O)CC3=O)C4=O)coc2c1
InChIInChI=1S/C25H20N2O7/c1-33-15-6-7-16-18(12-34-21(16)10-15)23(30)26-11-13-3-2-4-17-22(13)25(32)27(24(17)31)19-8-5-14(28)9-20(19)29/h2-4,6-7,10,12,19H,5,8-9,11H2,1H3,(H,26,30)
InChIKeyOOMJYESUFJWWDO-UHFFFAOYSA-N
MW460.44 g/mol
LogP2.66
Rot. Bonds5

About N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-6-methoxy-1-benzofuran-3-carboxamide

N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-6-methoxy-1-benzofuran-3-carboxamide (PubChem CID 58307187) has the molecular formula C25H20N2O7 and a molecular weight of 460.44 g/mol. Its IUPAC name is N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-6-methoxy-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-6-methoxy-1-benzofuran-3-carboxamide
PubChem CID58307187
Molecular FormulaC25H20N2O7
Molecular Weight460.44 g/mol
Exact Mass460.13
IUPAC NameN-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-6-methoxy-1-benzofuran-3-carboxamide
SMILESCOc1ccc2c(C(=O)NCc3cccc4c3C(=O)N(C3CCC(=O)CC3=O)C4=O)coc2c1
InChIInChI=1S/C25H20N2O7/c1-33-15-6-7-16-18(12-34-21(16)10-15)23(30)26-11-13-3-2-4-17-22(13)25(32)27(24(17)31)19-8-5-14(28)9-20(19)29/h2-4,6-7,10,12,19H,5,8-9,11H2,1H3,(H,26,30)
InChIKeyOOMJYESUFJWWDO-UHFFFAOYSA-N
XLogP2.66
TPSA122.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-1,1-dimethylurea
CID 58307221
N-[[2-(2,5-dioxocycloheptyl)-1,3-dioxoisoindol-4-yl]methyl]-2-(1-methylindol-3-yl)acetamide
CID 163967404
2-(2,4-dioxocyclohexyl)-4-heptylisoindole-1,3-dione
CID 157384519
2-(2,4-dioxocyclohexyl)-4-ethoxyisoindole-1,3-dione
CID 162711688
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-fluoro-4-methylbenzamide
CID 58827351
2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione;hydrochloride
CID 123692757
[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methylamino]-2-oxoethyl] acetate
CID 10134793
4-[4-[(dimethylamino)methyl]-2-methoxyanilino]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
CID 58307150
1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-3-(3-methoxyphenyl)urea
CID 140528236
1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-(3-methoxyphenyl)-1-methylurea
CID 24896340
N-[[2-(diethylaminomethyl)phenyl]methyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 27335472
2-(4-chlorophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]acetamide
CID 58827269

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-6-methoxy-1-benzofuran-3-carboxamide?
The IUPAC name of N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-6-methoxy-1-benzofuran-3-carboxamide (CID 58307187) is N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-6-methoxy-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-6-methoxy-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-6-methoxy-1-benzofuran-3-carboxamide is COc1ccc2c(C(=O)NCc3cccc4c3C(=O)N(C3CCC(=O)CC3=O)C4=O)coc2c1.
What is the InChIKey of N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-6-methoxy-1-benzofuran-3-carboxamide?
The InChIKey is OOMJYESUFJWWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O7/c1-33-15-6-7-16-18(12-34-21(16)10-15)23(30)26-11-13-3-2-4-17-22(13)25(32)27(24(17)31)19-8-5-14(28)9-20(19)29/h2-4,6-7,10,12,19H,5,8-9,11H2,1H3,(H,26,30).
What are the key properties of N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-6-methoxy-1-benzofuran-3-carboxamide?
N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-6-methoxy-1-benzofuran-3-carboxamide has a molecular weight of 460.44 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]methyl]-6-methoxy-1-benzofuran-3-carboxamide is sourced from PubChem (CID 58307187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).