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

C20H17NO6 — CID 139773379

IUPAC5-(oxiran-2-ylmethoxy)-2-[3-(oxiran-2-ylmethoxy)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccc(OCC3CO3)cc2C(=O)N1c1cccc(OCC2CO2)c1
InChIInChI=1S/C20H17NO6/c22-19-17-5-4-14(25-9-16-11-27-16)7-18(17)20(23)21(19)12-2-1-3-13(6-12)24-8-15-10-26-15/h1-7,15-16H,8-11H2
InChIKeyCSMHBRRKNNTQKG-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.04
Rot. Bonds7

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

5-(oxiran-2-ylmethoxy)-2-[3-(oxiran-2-ylmethoxy)phenyl]isoindole-1,3-dione (PubChem CID 139773379) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is 5-(oxiran-2-ylmethoxy)-2-[3-(oxiran-2-ylmethoxy)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-(oxiran-2-ylmethoxy)-2-[3-(oxiran-2-ylmethoxy)phenyl]isoindole-1,3-dione
PubChem CID139773379
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name5-(oxiran-2-ylmethoxy)-2-[3-(oxiran-2-ylmethoxy)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccc(OCC3CO3)cc2C(=O)N1c1cccc(OCC2CO2)c1
InChIInChI=1S/C20H17NO6/c22-19-17-5-4-14(25-9-16-11-27-16)7-18(17)20(23)21(19)12-2-1-3-13(6-12)24-8-15-10-26-15/h1-7,15-16H,8-11H2
InChIKeyCSMHBRRKNNTQKG-UHFFFAOYSA-N
XLogP2.04
TPSA80.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione
CID 139773404
5-(oxiran-2-ylmethoxy)-2-[2-(oxiran-2-ylmethoxy)phenyl]isoindole-1,3-dione
CID 139773375
2-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]isoindole-1,3-dione
CID 41444589
2-[4-methyl-2-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione
CID 139773417
hydron;5-(oxiran-2-ylmethoxy)-2-benzofuran-1,3-dione
CID 174669701
1-[3-(oxiran-2-ylmethoxy)phenyl]pyrrolidine
CID 146098529
2-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione
CID 139773411
2-[[2-[2,6-bis(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 129094059
6-(3-butoxyphenyl)-13-[5-(2-methylbutan-2-yl)-2-(oxiran-2-ylmethoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 102102939
oxiran-2-ylmethyl 2-[4-[3-[5-(oxiran-2-ylmethoxycarbonyl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3,2-benzodioxazole-5-carboxylate
CID 175152109
2-[3-(2-methoxyethoxy)phenyl]isoindole-1,3-dione
CID 17169748
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176

Frequently Asked Questions

What is the IUPAC name of 5-(oxiran-2-ylmethoxy)-2-[3-(oxiran-2-ylmethoxy)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-(oxiran-2-ylmethoxy)-2-[3-(oxiran-2-ylmethoxy)phenyl]isoindole-1,3-dione (CID 139773379) is 5-(oxiran-2-ylmethoxy)-2-[3-(oxiran-2-ylmethoxy)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-(oxiran-2-ylmethoxy)-2-[3-(oxiran-2-ylmethoxy)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-(oxiran-2-ylmethoxy)-2-[3-(oxiran-2-ylmethoxy)phenyl]isoindole-1,3-dione is O=C1c2ccc(OCC3CO3)cc2C(=O)N1c1cccc(OCC2CO2)c1.
What is the InChIKey of 5-(oxiran-2-ylmethoxy)-2-[3-(oxiran-2-ylmethoxy)phenyl]isoindole-1,3-dione?
The InChIKey is CSMHBRRKNNTQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6/c22-19-17-5-4-14(25-9-16-11-27-16)7-18(17)20(23)21(19)12-2-1-3-13(6-12)24-8-15-10-26-15/h1-7,15-16H,8-11H2.
What are the key properties of 5-(oxiran-2-ylmethoxy)-2-[3-(oxiran-2-ylmethoxy)phenyl]isoindole-1,3-dione?
5-(oxiran-2-ylmethoxy)-2-[3-(oxiran-2-ylmethoxy)phenyl]isoindole-1,3-dione has a molecular weight of 367.36 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxiran-2-ylmethoxy)-2-[3-(oxiran-2-ylmethoxy)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 139773379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).