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

C23H25NO6 — CID 71278450

IUPAC[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] propanoate
SMILESCCC(=O)OC1(COc2c(-c3cccc4c3CNC4=O)ccc(OC)c2OC)CC1
InChIInChI=1S/C23H25NO6/c1-4-19(25)30-23(10-11-23)13-29-20-15(8-9-18(27-2)21(20)28-3)14-6-5-7-16-17(14)12-24-22(16)26/h5-9H,4,10-13H2,1-3H3,(H,24,26)
InChIKeyIHNJIZXKRWIFRW-UHFFFAOYSA-N
MW411.45 g/mol
LogP3.48
Rot. Bonds8

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

[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] propanoate (PubChem CID 71278450) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] propanoate.

Molecular Properties

Compound Name[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] propanoate
PubChem CID71278450
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] propanoate
SMILESCCC(=O)OC1(COc2c(-c3cccc4c3CNC4=O)ccc(OC)c2OC)CC1
InChIInChI=1S/C23H25NO6/c1-4-19(25)30-23(10-11-23)13-29-20-15(8-9-18(27-2)21(20)28-3)14-6-5-7-16-17(14)12-24-22(16)26/h5-9H,4,10-13H2,1-3H3,(H,24,26)
InChIKeyIHNJIZXKRWIFRW-UHFFFAOYSA-N
XLogP3.48
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.48
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] propanoate?
The IUPAC name of [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] propanoate (CID 71278450) is [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] propanoate.
What is the SMILES notation for [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] propanoate?
The canonical SMILES for [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] propanoate is CCC(=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] propanoate?
The InChIKey is IHNJIZXKRWIFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-4-19(25)30-23(10-11-23)13-29-20-15(8-9-18(27-2)21(20)28-3)14-6-5-7-16-17(14)12-24-22(16)26/h5-9H,4,10-13H2,1-3H3,(H,24,26).
What are the key properties of [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] propanoate?
[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] propanoate has a molecular weight of 411.45 g/mol, XLogP of 3.48, 8 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] propanoate is sourced from PubChem (CID 71278450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).