[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclopropyl] 2-methylbutanoate

C25H29NO6 — CID 67464954

IUPAC[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclopropyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(COc2c(-c3ccc4c(c3)CNC4=O)ccc(OC)c2OC)CC1
InChIInChI=1S/C25H29NO6/c1-5-15(2)24(28)32-25(10-11-25)14-31-21-18(8-9-20(29-3)22(21)30-4)16-6-7-19-17(12-16)13-26-23(19)27/h6-9,12,15H,5,10-11,13-14H2,1-4H3,(H,26,27)
InChIKeyXGYAKJKODCOCRT-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.11
Rot. Bonds9

About [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclopropyl] 2-methylbutanoate

[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclopropyl] 2-methylbutanoate (PubChem CID 67464954) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclopropyl] 2-methylbutanoate.

Molecular Properties

Compound Name[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclopropyl] 2-methylbutanoate
PubChem CID67464954
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclopropyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(COc2c(-c3ccc4c(c3)CNC4=O)ccc(OC)c2OC)CC1
InChIInChI=1S/C25H29NO6/c1-5-15(2)24(28)32-25(10-11-25)14-31-21-18(8-9-20(29-3)22(21)30-4)16-6-7-19-17(12-16)13-26-23(19)27/h6-9,12,15H,5,10-11,13-14H2,1-4H3,(H,26,27)
InChIKeyXGYAKJKODCOCRT-UHFFFAOYSA-N
XLogP4.11
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.11
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-5-yl)phenoxy]methyl]cyclopropyl] 2-methylbutanoate?
The IUPAC name of [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclopropyl] 2-methylbutanoate (CID 67464954) is [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclopropyl] 2-methylbutanoate.
What is the SMILES notation for [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclopropyl] 2-methylbutanoate?
The canonical SMILES for [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclopropyl] 2-methylbutanoate is CCC(C)C(=O)OC1(COc2c(-c3ccc4c(c3)CNC4=O)ccc(OC)c2OC)CC1.
What is the InChIKey of [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclopropyl] 2-methylbutanoate?
The InChIKey is XGYAKJKODCOCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO6/c1-5-15(2)24(28)32-25(10-11-25)14-31-21-18(8-9-20(29-3)22(21)30-4)16-6-7-19-17(12-16)13-26-23(19)27/h6-9,12,15H,5,10-11,13-14H2,1-4H3,(H,26,27).
What are the key properties of [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclopropyl] 2-methylbutanoate?
[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclopropyl] 2-methylbutanoate has a molecular weight of 439.51 g/mol, XLogP of 4.11, 9 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-5-yl)phenoxy]methyl]cyclopropyl] 2-methylbutanoate is sourced from PubChem (CID 67464954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).