1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclobutane-1-carboxylic acid

C22H23NO6 — CID 71278462

IUPAC1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(-c2cccc3c2CNC3=O)c(OCC2(C(=O)O)CCC2)c1OC
InChIInChI=1S/C22H23NO6/c1-27-17-8-7-14(13-5-3-6-15-16(13)11-23-20(15)24)18(19(17)28-2)29-12-22(21(25)26)9-4-10-22/h3,5-8H,4,9-12H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyLLGHJUGDGJGUBE-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.25
Rot. Bonds7

About 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclobutane-1-carboxylic acid

1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclobutane-1-carboxylic acid (PubChem CID 71278462) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclobutane-1-carboxylic acid
PubChem CID71278462
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(-c2cccc3c2CNC3=O)c(OCC2(C(=O)O)CCC2)c1OC
InChIInChI=1S/C22H23NO6/c1-27-17-8-7-14(13-5-3-6-15-16(13)11-23-20(15)24)18(19(17)28-2)29-12-22(21(25)26)9-4-10-22/h3,5-8H,4,9-12H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyLLGHJUGDGJGUBE-UHFFFAOYSA-N
XLogP3.25
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclobutane-1-carboxylic acid (CID 71278462) is 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclobutane-1-carboxylic acid is COc1ccc(-c2cccc3c2CNC3=O)c(OCC2(C(=O)O)CCC2)c1OC.
What is the InChIKey of 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is LLGHJUGDGJGUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-27-17-8-7-14(13-5-3-6-15-16(13)11-23-20(15)24)18(19(17)28-2)29-12-22(21(25)26)9-4-10-22/h3,5-8H,4,9-12H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclobutane-1-carboxylic acid?
1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 397.43 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 71278462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).