5-[7-(1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cycloheptane-1,4-dione

C24H21NO5 — CID 138710959

IUPAC5-[7-(1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cycloheptane-1,4-dione
SMILESO=C1CCC(=O)C(N2Cc3c(OCc4cc5ccccc5o4)cccc3C2=O)CC1
InChIInChI=1S/C24H21NO5/c26-16-8-10-20(21(27)11-9-16)25-13-19-18(24(25)28)5-3-7-23(19)29-14-17-12-15-4-1-2-6-22(15)30-17/h1-7,12,20H,8-11,13-14H2
InChIKeyZSKLMEGRQVCUCB-UHFFFAOYSA-N
MW403.43 g/mol
LogP4.05
Rot. Bonds4

About 5-[7-(1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cycloheptane-1,4-dione

5-[7-(1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cycloheptane-1,4-dione (PubChem CID 138710959) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is 5-[7-(1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cycloheptane-1,4-dione.

Molecular Properties

Compound Name5-[7-(1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cycloheptane-1,4-dione
PubChem CID138710959
Molecular FormulaC24H21NO5
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC Name5-[7-(1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cycloheptane-1,4-dione
SMILESO=C1CCC(=O)C(N2Cc3c(OCc4cc5ccccc5o4)cccc3C2=O)CC1
InChIInChI=1S/C24H21NO5/c26-16-8-10-20(21(27)11-9-16)25-13-19-18(24(25)28)5-3-7-23(19)29-14-17-12-15-4-1-2-6-22(15)30-17/h1-7,12,20H,8-11,13-14H2
InChIKeyZSKLMEGRQVCUCB-UHFFFAOYSA-N
XLogP4.05
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(7-hexoxy-3-oxo-1H-isoindol-2-yl)cycloheptane-1,4-dione
CID 123173778
5-[3-oxo-7-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]-1H-isoindol-2-yl]cycloheptane-1,4-dione
CID 123936106
2-(4-methylidene-2-oxocyclohexyl)-4-phenylmethoxy-3H-isoindol-1-one
CID 147611609
4-[7-[[4-(oxan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58389078
4-[3-oxo-7-[[4-[(3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388902
4-[7-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388980
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
4-[7-[[4-[(cyclohexylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58389185
4-[7-[[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388983
4-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388922
2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile
CID 58389099
2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-(morpholin-4-ylmethyl)-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one
CID 118118366

Frequently Asked Questions

What is the IUPAC name of 5-[7-(1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cycloheptane-1,4-dione?
The IUPAC name of 5-[7-(1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cycloheptane-1,4-dione (CID 138710959) is 5-[7-(1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cycloheptane-1,4-dione.
What is the SMILES notation for 5-[7-(1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cycloheptane-1,4-dione?
The canonical SMILES for 5-[7-(1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cycloheptane-1,4-dione is O=C1CCC(=O)C(N2Cc3c(OCc4cc5ccccc5o4)cccc3C2=O)CC1.
What is the InChIKey of 5-[7-(1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cycloheptane-1,4-dione?
The InChIKey is ZSKLMEGRQVCUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5/c26-16-8-10-20(21(27)11-9-16)25-13-19-18(24(25)28)5-3-7-23(19)29-14-17-12-15-4-1-2-6-22(15)30-17/h1-7,12,20H,8-11,13-14H2.
What are the key properties of 5-[7-(1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cycloheptane-1,4-dione?
5-[7-(1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cycloheptane-1,4-dione has a molecular weight of 403.43 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cycloheptane-1,4-dione is sourced from PubChem (CID 138710959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).