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

C24H27NO6 — CID 67467161

IUPACethyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(COc2c(-c3cccc4c3CNC4=O)ccc(OC)c2OC)CCC1
InChIInChI=1S/C24H27NO6/c1-4-30-23(27)24(11-6-12-24)14-31-20-16(9-10-19(28-2)21(20)29-3)15-7-5-8-17-18(15)13-25-22(17)26/h5,7-10H,4,6,11-14H2,1-3H3,(H,25,26)
InChIKeyGZJLXRQGJRGSAZ-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.73
Rot. Bonds8

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

ethyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate (PubChem CID 67467161) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is ethyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate
PubChem CID67467161
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Nameethyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(COc2c(-c3cccc4c3CNC4=O)ccc(OC)c2OC)CCC1
InChIInChI=1S/C24H27NO6/c1-4-30-23(27)24(11-6-12-24)14-31-20-16(9-10-19(28-2)21(20)29-3)15-7-5-8-17-18(15)13-25-22(17)26/h5,7-10H,4,6,11-14H2,1-3H3,(H,25,26)
InChIKeyGZJLXRQGJRGSAZ-UHFFFAOYSA-N
XLogP3.73
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 ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate (CID 67467161) is ethyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate is CCOC(=O)C1(COc2c(-c3cccc4c3CNC4=O)ccc(OC)c2OC)CCC1.
What is the InChIKey of ethyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate?
The InChIKey is GZJLXRQGJRGSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6/c1-4-30-23(27)24(11-6-12-24)14-31-20-16(9-10-19(28-2)21(20)29-3)15-7-5-8-17-18(15)13-25-22(17)26/h5,7-10H,4,6,11-14H2,1-3H3,(H,25,26).
What are the key properties of ethyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate?
ethyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate has a molecular weight of 425.48 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 67467161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).