5-(7-hexoxy-3-oxo-1H-isoindol-2-yl)cycloheptane-1,4-dione

C21H27NO4 — CID 123173778

IUPAC5-(7-hexoxy-3-oxo-1H-isoindol-2-yl)cycloheptane-1,4-dione
SMILESCCCCCCOc1cccc2c1CN(C1CCC(=O)CCC1=O)C2=O
InChIInChI=1S/C21H27NO4/c1-2-3-4-5-13-26-20-8-6-7-16-17(20)14-22(21(16)25)18-11-9-15(23)10-12-19(18)24/h6-8,18H,2-5,9-14H2,1H3
InChIKeyLKJPMSSGVJPHHZ-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.68
Rot. Bonds7

About 5-(7-hexoxy-3-oxo-1H-isoindol-2-yl)cycloheptane-1,4-dione

5-(7-hexoxy-3-oxo-1H-isoindol-2-yl)cycloheptane-1,4-dione (PubChem CID 123173778) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 5-(7-hexoxy-3-oxo-1H-isoindol-2-yl)cycloheptane-1,4-dione.

Molecular Properties

Compound Name5-(7-hexoxy-3-oxo-1H-isoindol-2-yl)cycloheptane-1,4-dione
PubChem CID123173778
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name5-(7-hexoxy-3-oxo-1H-isoindol-2-yl)cycloheptane-1,4-dione
SMILESCCCCCCOc1cccc2c1CN(C1CCC(=O)CCC1=O)C2=O
InChIInChI=1S/C21H27NO4/c1-2-3-4-5-13-26-20-8-6-7-16-17(20)14-22(21(16)25)18-11-9-15(23)10-12-19(18)24/h6-8,18H,2-5,9-14H2,1H3
InChIKeyLKJPMSSGVJPHHZ-UHFFFAOYSA-N
XLogP3.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(7-decoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-ethoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-heptoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-nonoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-octoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(3-oxo-7-undecoxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 159605896
5-[7-(1-benzofuran-2-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cycloheptane-1,4-dione
CID 138710959
5-[3-oxo-7-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methoxy]-1H-isoindol-2-yl]cycloheptane-1,4-dione
CID 123936106
3-[7-(5-hydroxypentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165166586
3-[7-(4-octoxyphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 141341745
3-[3-oxo-7-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155673284
tert-butyl 7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]heptanoate
CID 171481123
tert-butyl 10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]decanoate
CID 171481158
3-[7-[7-(cyclohexylamino)heptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156788820
3-[3-oxo-7-(2-phenylethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 25015584
3-[7-[[4-[[butyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 129236698
4-[7-[[4-[(N-methylanilino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388936

Frequently Asked Questions

What is the IUPAC name of 5-(7-hexoxy-3-oxo-1H-isoindol-2-yl)cycloheptane-1,4-dione?
The IUPAC name of 5-(7-hexoxy-3-oxo-1H-isoindol-2-yl)cycloheptane-1,4-dione (CID 123173778) is 5-(7-hexoxy-3-oxo-1H-isoindol-2-yl)cycloheptane-1,4-dione.
What is the SMILES notation for 5-(7-hexoxy-3-oxo-1H-isoindol-2-yl)cycloheptane-1,4-dione?
The canonical SMILES for 5-(7-hexoxy-3-oxo-1H-isoindol-2-yl)cycloheptane-1,4-dione is CCCCCCOc1cccc2c1CN(C1CCC(=O)CCC1=O)C2=O.
What is the InChIKey of 5-(7-hexoxy-3-oxo-1H-isoindol-2-yl)cycloheptane-1,4-dione?
The InChIKey is LKJPMSSGVJPHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-2-3-4-5-13-26-20-8-6-7-16-17(20)14-22(21(16)25)18-11-9-15(23)10-12-19(18)24/h6-8,18H,2-5,9-14H2,1H3.
What are the key properties of 5-(7-hexoxy-3-oxo-1H-isoindol-2-yl)cycloheptane-1,4-dione?
5-(7-hexoxy-3-oxo-1H-isoindol-2-yl)cycloheptane-1,4-dione has a molecular weight of 357.45 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-hexoxy-3-oxo-1H-isoindol-2-yl)cycloheptane-1,4-dione is sourced from PubChem (CID 123173778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).