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

C24H27NO6 — CID 71278431

IUPAC[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] 2-methylpropanoate
SMILESCOc1ccc(-c2cccc3c2CNC3=O)c(OCC2(OC(=O)C(C)C)CC2)c1OC
InChIInChI=1S/C24H27NO6/c1-14(2)23(27)31-24(10-11-24)13-30-20-16(8-9-19(28-3)21(20)29-4)15-6-5-7-17-18(15)12-25-22(17)26/h5-9,14H,10-13H2,1-4H3,(H,25,26)
InChIKeyYQBXYCTXHMLNQD-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.72
Rot. Bonds8

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

[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] 2-methylpropanoate (PubChem CID 71278431) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] 2-methylpropanoate.

Molecular Properties

Compound Name[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] 2-methylpropanoate
PubChem CID71278431
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] 2-methylpropanoate
SMILESCOc1ccc(-c2cccc3c2CNC3=O)c(OCC2(OC(=O)C(C)C)CC2)c1OC
InChIInChI=1S/C24H27NO6/c1-14(2)23(27)31-24(10-11-24)13-30-20-16(8-9-19(28-3)21(20)29-4)15-6-5-7-17-18(15)12-25-22(17)26/h5-9,14H,10-13H2,1-4H3,(H,25,26)
InChIKeyYQBXYCTXHMLNQD-UHFFFAOYSA-N
XLogP3.72
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.72
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-methylpropanoate?
The IUPAC name of [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] 2-methylpropanoate (CID 71278431) is [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] 2-methylpropanoate.
What is the SMILES notation for [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] 2-methylpropanoate?
The canonical SMILES for [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] 2-methylpropanoate is COc1ccc(-c2cccc3c2CNC3=O)c(OCC2(OC(=O)C(C)C)CC2)c1OC.
What is the InChIKey of [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] 2-methylpropanoate?
The InChIKey is YQBXYCTXHMLNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6/c1-14(2)23(27)31-24(10-11-24)13-30-20-16(8-9-19(28-3)21(20)29-4)15-6-5-7-17-18(15)12-25-22(17)26/h5-9,14H,10-13H2,1-4H3,(H,25,26).
What are the key properties of [1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] 2-methylpropanoate?
[1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropyl] 2-methylpropanoate has a molecular weight of 425.48 g/mol, XLogP of 3.72, 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] 2-methylpropanoate is sourced from PubChem (CID 71278431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).