3-[7-[(6-ethyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione

C26H27NO5 — CID 129236824

IUPAC3-[7-[(6-ethyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione
SMILESCCc1ccc2cc(COc3cccc4c3CN(C(CCC(C)=O)C(C)=O)C4=O)oc2c1
InChIInChI=1S/C26H27NO5/c1-4-18-9-10-19-13-20(32-25(19)12-18)15-31-24-7-5-6-21-22(24)14-27(26(21)30)23(17(3)29)11-8-16(2)28/h5-7,9-10,12-13,23H,4,8,11,14-15H2,1-3H3
InChIKeyVMBWHENOQCJKQR-UHFFFAOYSA-N
MW433.50 g/mol
LogP4.86
Rot. Bonds9

About 3-[7-[(6-ethyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione

3-[7-[(6-ethyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione (PubChem CID 129236824) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is 3-[7-[(6-ethyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione.

Molecular Properties

Compound Name3-[7-[(6-ethyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione
PubChem CID129236824
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name3-[7-[(6-ethyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione
SMILESCCc1ccc2cc(COc3cccc4c3CN(C(CCC(C)=O)C(C)=O)C4=O)oc2c1
InChIInChI=1S/C26H27NO5/c1-4-18-9-10-19-13-20(32-25(19)12-18)15-31-24-7-5-6-21-22(24)14-27(26(21)30)23(17(3)29)11-8-16(2)28/h5-7,9-10,12-13,23H,4,8,11,14-15H2,1-3H3
InChIKeyVMBWHENOQCJKQR-UHFFFAOYSA-N
XLogP4.86
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[7-[(6-ethyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione with MolForge

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Related Compounds

3-[7-[[4-[(2,2,3,3,5,5,6,6-octamethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione
CID 118582977
2-[7-[(Z)-2,5-dimethylidenehept-3-enoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide;ethane
CID 142516207
methyl 5-amino-4-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67333740
methyl 4-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-amino-5-oxopentanoate
CID 67334873
methyl 5-amino-4-[7-[[4-[(4-ethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67334849
methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]pentanoate
CID 67332761
butyl 5-amino-2-[7-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 175766265
methyl 5-amino-5-oxo-4-[3-oxo-7-(quinolin-2-ylmethoxy)-1H-isoindol-2-yl]pentanoate
CID 67334661
2-[7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide
CID 170444137
2-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 130311984
tert-butyl (4S)-5-amino-4-[7-[[6-(hydroxymethyl)-3-pyridinyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 135278154
methyl 5-amino-4-[7-[[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 67334668

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(6-ethyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione?
The IUPAC name of 3-[7-[(6-ethyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione (CID 129236824) is 3-[7-[(6-ethyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione.
What is the SMILES notation for 3-[7-[(6-ethyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione?
The canonical SMILES for 3-[7-[(6-ethyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione is CCc1ccc2cc(COc3cccc4c3CN(C(CCC(C)=O)C(C)=O)C4=O)oc2c1.
What is the InChIKey of 3-[7-[(6-ethyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione?
The InChIKey is VMBWHENOQCJKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-4-18-9-10-19-13-20(32-25(19)12-18)15-31-24-7-5-6-21-22(24)14-27(26(21)30)23(17(3)29)11-8-16(2)28/h5-7,9-10,12-13,23H,4,8,11,14-15H2,1-3H3.
What are the key properties of 3-[7-[(6-ethyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione?
3-[7-[(6-ethyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione has a molecular weight of 433.50 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(6-ethyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]heptane-2,6-dione is sourced from PubChem (CID 129236824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).