cyclobutyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate

C26H29NO6 — CID 67463059

About cyclobutyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate

cyclobutyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate (PubChem CID 67463059) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is cyclobutyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: cyclobutyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate
• PubChem CID: 67463059
• Molecular Formula: C26H29NO6
• Molecular Weight: 451.52 g/mol
• Exact Mass: 451.20
• IUPAC Name: cyclobutyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate
• SMILES: COc1ccc(-c2ccc3c(c2)CNC3=O)c(OCC2(C(=O)OC3CCC3)CCC2)c1OC
• InChI: InChI=1S/C26H29NO6/c1-30-21-10-9-19(16-7-8-20-17(13-16)14-27-24(20)28)22(23(21)31-2)32-15-26(11-4-12-26)25(29)33-18-5-3-6-18/h7-10,13,18H,3-6,11-12,14-15H2,1-2H3,(H,27,28)
• InChIKey: IDQGWHQLOTXJJI-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.52
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate?

The IUPAC name of cyclobutyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate (CID 67463059) is cyclobutyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate.

What is the SMILES notation for cyclobutyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate?

The canonical SMILES for cyclobutyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate is COc1ccc(-c2ccc3c(c2)CNC3=O)c(OCC2(C(=O)OC3CCC3)CCC2)c1OC.

What is the InChIKey of cyclobutyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate?

The InChIKey is IDQGWHQLOTXJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO6/c1-30-21-10-9-19(16-7-8-20-17(13-16)14-27-24(20)28)22(23(21)31-2)32-15-26(11-4-12-26)25(29)33-18-5-3-6-18/h7-10,13,18H,3-6,11-12,14-15H2,1-2H3,(H,27,28).

What are the key properties of cyclobutyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate?

cyclobutyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate has a molecular weight of 451.52 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 67463059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).