[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate

C26H31NO6 — CID 71278395

IUPAC[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)OC1(COc2c(-c3cccc4c3CNC4=O)ccc(OC)c2OC)CC1
InChIInChI=1S/C26H31NO6/c1-5-16(6-2)25(29)33-26(12-13-26)15-32-22-18(10-11-21(30-3)23(22)31-4)17-8-7-9-19-20(17)14-27-24(19)28/h7-11,16H,5-6,12-15H2,1-4H3,(H,27,28)
InChIKeyMMDICKFKIKIUEB-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.51
Rot. Bonds10

About [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate

[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate (PubChem CID 71278395) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate.

Molecular Properties

Compound Name[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate
PubChem CID71278395
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Name[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)OC1(COc2c(-c3cccc4c3CNC4=O)ccc(OC)c2OC)CC1
InChIInChI=1S/C26H31NO6/c1-5-16(6-2)25(29)33-26(12-13-26)15-32-22-18(10-11-21(30-3)23(22)31-4)17-8-7-9-19-20(17)14-27-24(19)28/h7-11,16H,5-6,12-15H2,1-4H3,(H,27,28)
InChIKeyMMDICKFKIKIUEB-UHFFFAOYSA-N
XLogP4.51
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate?
The IUPAC name of [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate (CID 71278395) is [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate.
What is the SMILES notation for [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate?
The canonical SMILES for [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate is CCC(CC)C(=O)OC1(COc2c(-c3cccc4c3CNC4=O)ccc(OC)c2OC)CC1.
What is the InChIKey of [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate?
The InChIKey is MMDICKFKIKIUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO6/c1-5-16(6-2)25(29)33-26(12-13-26)15-32-22-18(10-11-21(30-3)23(22)31-4)17-8-7-9-19-20(17)14-27-24(19)28/h7-11,16H,5-6,12-15H2,1-4H3,(H,27,28).
What are the key properties of [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate?
[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate has a molecular weight of 453.54 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] 2-ethylbutanoate is sourced from PubChem (CID 71278395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).