1,3,5-tris[2-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione

C30H27N3O9 — CID 15745049

IUPAC1,3,5-tris[2-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(-c2ccccc2OCC2CO2)c(=O)n(-c2ccccc2OCC2CO2)c(=O)n1-c1ccccc1OCC1CO1
InChIInChI=1S/C30H27N3O9/c34-28-31(22-7-1-4-10-25(22)40-16-19-13-37-19)29(35)33(24-9-3-6-12-27(24)42-18-21-15-39-21)30(36)32(28)23-8-2-5-11-26(23)41-17-20-14-38-20/h1-12,19-21H,13-18H2
InChIKeyVWCSRDMXRUWWLO-UHFFFAOYSA-N
MW573.56 g/mol
LogP1.47
Rot. Bonds12

About 1,3,5-tris[2-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione

1,3,5-tris[2-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 15745049) has the molecular formula C30H27N3O9 and a molecular weight of 573.56 g/mol. Its IUPAC name is 1,3,5-tris[2-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris[2-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID15745049
Molecular FormulaC30H27N3O9
Molecular Weight573.56 g/mol
Exact Mass573.17
IUPAC Name1,3,5-tris[2-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(-c2ccccc2OCC2CO2)c(=O)n(-c2ccccc2OCC2CO2)c(=O)n1-c1ccccc1OCC1CO1
InChIInChI=1S/C30H27N3O9/c34-28-31(22-7-1-4-10-25(22)40-16-19-13-37-19)29(35)33(24-9-3-6-12-27(24)42-18-21-15-39-21)30(36)32(28)23-8-2-5-11-26(23)41-17-20-14-38-20/h1-12,19-21H,13-18H2
InChIKeyVWCSRDMXRUWWLO-UHFFFAOYSA-N
XLogP1.47
TPSA131.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.56
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

5-(oxiran-2-ylmethoxy)-2-[2-(oxiran-2-ylmethoxy)phenyl]isoindole-1,3-dione
CID 139773375
(2R)-2-[(2-iodophenoxy)methyl]oxirane
CID 57462593
1,3,5-tris[4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione
CID 88596302
[2-[[(2R)-oxiran-2-yl]methoxy]phenyl] formate
CID 165349007
bis(2-[(2-methylphenoxy)methyl]oxirane);propane
CID 91036467
1-(oxiran-2-ylmethoxy)anthracene-9,10-dione
CID 13423602
ethane;2-[[2-[[2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane
CID 158003640
2-[[2-[1-[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane
CID 22904212
2-methyl-3-(oxiran-2-ylmethoxy)benzaldehyde
CID 91239700
4-(oxiran-2-ylmethoxy)naphthalene-1-carbaldehyde
CID 22999320
[2-[[(2R)-oxiran-2-yl]methoxy]phenyl]urea
CID 86760859
2-[(2-methylphenoxy)methyl]oxirane;oxiran-2-ylmethanol
CID 174918196

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[2-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris[2-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione (CID 15745049) is 1,3,5-tris[2-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris[2-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris[2-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione is O=c1n(-c2ccccc2OCC2CO2)c(=O)n(-c2ccccc2OCC2CO2)c(=O)n1-c1ccccc1OCC1CO1.
What is the InChIKey of 1,3,5-tris[2-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is VWCSRDMXRUWWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O9/c34-28-31(22-7-1-4-10-25(22)40-16-19-13-37-19)29(35)33(24-9-3-6-12-27(24)42-18-21-15-39-21)30(36)32(28)23-8-2-5-11-26(23)41-17-20-14-38-20/h1-12,19-21H,13-18H2.
What are the key properties of 1,3,5-tris[2-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris[2-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 573.56 g/mol, XLogP of 1.47, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[2-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 15745049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).