[(1S,2S)-2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoyl]phenoxy]methyl]cyclohexyl] acetate

C26H27NO6 — CID 67317434

IUPAC[(1S,2S)-2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoyl]phenoxy]methyl]cyclohexyl] acetate
SMILESCC(=O)O[C@H]1CCCC[C@H]1COc1cccc(C(=O)CCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C26H27NO6/c1-17(28)33-24-12-5-2-7-19(24)16-32-20-9-6-8-18(15-20)23(29)13-14-27-25(30)21-10-3-4-11-22(21)26(27)31/h3-4,6,8-11,15,19,24H,2,5,7,12-14,16H2,1H3/t19-,24-/m0/s1
InChIKeyYYQYLGOWSJFRBL-CYFREDJKSA-N
MW449.50 g/mol
LogP4.06
Rot. Bonds8

About [(1S,2S)-2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoyl]phenoxy]methyl]cyclohexyl] acetate

[(1S,2S)-2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoyl]phenoxy]methyl]cyclohexyl] acetate (PubChem CID 67317434) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is [(1S,2S)-2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoyl]phenoxy]methyl]cyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2S)-2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoyl]phenoxy]methyl]cyclohexyl] acetate
PubChem CID67317434
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name[(1S,2S)-2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoyl]phenoxy]methyl]cyclohexyl] acetate
SMILESCC(=O)O[C@H]1CCCC[C@H]1COc1cccc(C(=O)CCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C26H27NO6/c1-17(28)33-24-12-5-2-7-19(24)16-32-20-9-6-8-18(15-20)23(29)13-14-27-25(30)21-10-3-4-11-22(21)26(27)31/h3-4,6,8-11,15,19,24H,2,5,7,12-14,16H2,1H3/t19-,24-/m0/s1
InChIKeyYYQYLGOWSJFRBL-CYFREDJKSA-N
XLogP4.06
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoyl]phenoxy]methyl]cyclohexyl] acetate?
The IUPAC name of [(1S,2S)-2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoyl]phenoxy]methyl]cyclohexyl] acetate (CID 67317434) is [(1S,2S)-2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoyl]phenoxy]methyl]cyclohexyl] acetate.
What is the SMILES notation for [(1S,2S)-2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoyl]phenoxy]methyl]cyclohexyl] acetate?
The canonical SMILES for [(1S,2S)-2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoyl]phenoxy]methyl]cyclohexyl] acetate is CC(=O)O[C@H]1CCCC[C@H]1COc1cccc(C(=O)CCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of [(1S,2S)-2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoyl]phenoxy]methyl]cyclohexyl] acetate?
The InChIKey is YYQYLGOWSJFRBL-CYFREDJKSA-N. The full InChI is InChI=1S/C26H27NO6/c1-17(28)33-24-12-5-2-7-19(24)16-32-20-9-6-8-18(15-20)23(29)13-14-27-25(30)21-10-3-4-11-22(21)26(27)31/h3-4,6,8-11,15,19,24H,2,5,7,12-14,16H2,1H3/t19-,24-/m0/s1.
What are the key properties of [(1S,2S)-2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoyl]phenoxy]methyl]cyclohexyl] acetate?
[(1S,2S)-2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoyl]phenoxy]methyl]cyclohexyl] acetate has a molecular weight of 449.50 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoyl]phenoxy]methyl]cyclohexyl] acetate is sourced from PubChem (CID 67317434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).