5-[2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-3,4-dimethoxyphenyl]-2,3-dihydroisoindol-1-one

C21H23NO6 — CID 54576943

IUPAC5-[2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-3,4-dimethoxyphenyl]-2,3-dihydroisoindol-1-one
SMILESCOc1ccc(-c2ccc3c(c2)CNC3=O)c(OCC2(CO)COC2)c1OC
InChIInChI=1S/C21H23NO6/c1-25-17-6-5-15(13-3-4-16-14(7-13)8-22-20(16)24)18(19(17)26-2)28-12-21(9-23)10-27-11-21/h3-7,23H,8-12H2,1-2H3,(H,22,24)
InChIKeyQWDDWPGLVDIJCL-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.00
Rot. Bonds7

About 5-[2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-3,4-dimethoxyphenyl]-2,3-dihydroisoindol-1-one

5-[2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-3,4-dimethoxyphenyl]-2,3-dihydroisoindol-1-one (PubChem CID 54576943) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is 5-[2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-3,4-dimethoxyphenyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-3,4-dimethoxyphenyl]-2,3-dihydroisoindol-1-one
PubChem CID54576943
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name5-[2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-3,4-dimethoxyphenyl]-2,3-dihydroisoindol-1-one
SMILESCOc1ccc(-c2ccc3c(c2)CNC3=O)c(OCC2(CO)COC2)c1OC
InChIInChI=1S/C21H23NO6/c1-25-17-6-5-15(13-3-4-16-14(7-13)8-22-20(16)24)18(19(17)26-2)28-12-21(9-23)10-27-11-21/h3-7,23H,8-12H2,1-2H3,(H,22,24)
InChIKeyQWDDWPGLVDIJCL-UHFFFAOYSA-N
XLogP2.00
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-3,4-dimethoxyphenyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-3,4-dimethoxyphenyl]-2,3-dihydroisoindol-1-one (CID 54576943) is 5-[2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-3,4-dimethoxyphenyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-3,4-dimethoxyphenyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-3,4-dimethoxyphenyl]-2,3-dihydroisoindol-1-one is COc1ccc(-c2ccc3c(c2)CNC3=O)c(OCC2(CO)COC2)c1OC.
What is the InChIKey of 5-[2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-3,4-dimethoxyphenyl]-2,3-dihydroisoindol-1-one?
The InChIKey is QWDDWPGLVDIJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-25-17-6-5-15(13-3-4-16-14(7-13)8-22-20(16)24)18(19(17)26-2)28-12-21(9-23)10-27-11-21/h3-7,23H,8-12H2,1-2H3,(H,22,24).
What are the key properties of 5-[2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-3,4-dimethoxyphenyl]-2,3-dihydroisoindol-1-one?
5-[2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-3,4-dimethoxyphenyl]-2,3-dihydroisoindol-1-one has a molecular weight of 385.42 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-3,4-dimethoxyphenyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 54576943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).