2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione

C23H21NO8 — CID 139773404

IUPAC2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione
SMILESO=C1c2ccc(OCC3CO3)cc2C(=O)N1c1cc(OCC2CO2)cc(OCC2CO2)c1
InChIInChI=1S/C23H21NO8/c25-22-20-2-1-14(27-7-17-10-30-17)6-21(20)23(26)24(22)13-3-15(28-8-18-11-31-18)5-16(4-13)29-9-19-12-32-19/h1-6,17-19H,7-12H2
InChIKeyTWJMEMGRJDHOJP-UHFFFAOYSA-N
MW439.42 g/mol
LogP1.82
Rot. Bonds10

About 2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione

2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione (PubChem CID 139773404) has the molecular formula C23H21NO8 and a molecular weight of 439.42 g/mol. Its IUPAC name is 2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione
PubChem CID139773404
Molecular FormulaC23H21NO8
Molecular Weight439.42 g/mol
Exact Mass439.13
IUPAC Name2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione
SMILESO=C1c2ccc(OCC3CO3)cc2C(=O)N1c1cc(OCC2CO2)cc(OCC2CO2)c1
InChIInChI=1S/C23H21NO8/c25-22-20-2-1-14(27-7-17-10-30-17)6-21(20)23(26)24(22)13-3-15(28-8-18-11-31-18)5-16(4-13)29-9-19-12-32-19/h1-6,17-19H,7-12H2
InChIKeyTWJMEMGRJDHOJP-UHFFFAOYSA-N
XLogP1.82
TPSA102.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione with MolForge

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Related Compounds

5-(oxiran-2-ylmethoxy)-2-[3-(oxiran-2-ylmethoxy)phenyl]isoindole-1,3-dione
CID 139773379
5-(oxiran-2-ylmethoxy)-2-[2-(oxiran-2-ylmethoxy)phenyl]isoindole-1,3-dione
CID 139773375
2-[4-methyl-2-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione
CID 139773417
2-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione
CID 139773411
hydron;5-(oxiran-2-ylmethoxy)-2-benzofuran-1,3-dione
CID 174669701
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
1,3,5-tris[4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione
CID 88596302
2-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]isoindole-1,3-dione
CID 41444589
2-[[2-[2,6-bis(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 129094059
2-(4-hydroxyphenyl)-5-[2-[2-(4-hydroxyphenyl)-1,3-dioxoisoindol-5-yl]oxyethoxy]isoindole-1,3-dione
CID 2259703
2-[4,6-bis[2-hydroxy-4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]-5-(oxiran-2-ylmethoxy)phenol
CID 147213170
1-[3-(oxiran-2-ylmethoxy)phenyl]pyrrolidine
CID 146098529

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione?
The IUPAC name of 2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione (CID 139773404) is 2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione.
What is the SMILES notation for 2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione?
The canonical SMILES for 2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione is O=C1c2ccc(OCC3CO3)cc2C(=O)N1c1cc(OCC2CO2)cc(OCC2CO2)c1.
What is the InChIKey of 2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione?
The InChIKey is TWJMEMGRJDHOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO8/c25-22-20-2-1-14(27-7-17-10-30-17)6-21(20)23(26)24(22)13-3-15(28-8-18-11-31-18)5-16(4-13)29-9-19-12-32-19/h1-6,17-19H,7-12H2.
What are the key properties of 2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione?
2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione has a molecular weight of 439.42 g/mol, XLogP of 1.82, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione is sourced from PubChem (CID 139773404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).