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

C30H27N3O9 — CID 88596302

IUPAC1,3,5-tris[4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(-c2ccc(OCC3CO3)cc2)c(=O)n(-c2ccc(OCC3CO3)cc2)c(=O)n1-c1ccc(OCC2CO2)cc1
InChIInChI=1S/C30H27N3O9/c34-28-31(19-1-7-22(8-2-19)37-13-25-16-40-25)29(35)33(21-5-11-24(12-6-21)39-15-27-18-42-27)30(36)32(28)20-3-9-23(10-4-20)38-14-26-17-41-26/h1-12,25-27H,13-18H2
InChIKeyLNASIRSFKDSTDY-UHFFFAOYSA-N
MW573.56 g/mol
LogP1.47
Rot. Bonds12

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

1,3,5-tris[4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 88596302) has the molecular formula C30H27N3O9 and a molecular weight of 573.56 g/mol. Its IUPAC name is 1,3,5-tris[4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris[4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID88596302
Molecular FormulaC30H27N3O9
Molecular Weight573.56 g/mol
Exact Mass573.17
IUPAC Name1,3,5-tris[4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(-c2ccc(OCC3CO3)cc2)c(=O)n(-c2ccc(OCC3CO3)cc2)c(=O)n1-c1ccc(OCC2CO2)cc1
InChIInChI=1S/C30H27N3O9/c34-28-31(19-1-7-22(8-2-19)37-13-25-16-40-25)29(35)33(21-5-11-24(12-6-21)39-15-27-18-42-27)30(36)32(28)20-3-9-23(10-4-20)38-14-26-17-41-26/h1-12,25-27H,13-18H2
InChIKeyLNASIRSFKDSTDY-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

(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-hydroxy-1-[4-(oxiran-2-ylmethoxy)phenyl]-2H-pyrrol-5-one
CID 146363149
2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-[[4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 146313445
bis[4-(oxiran-2-ylmethoxy)phenyl]diazene
CID 4055525
methane;4-(oxiran-2-ylmethoxy)phenol
CID 159818409
1,3,5-tris[2-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione
CID 15745049
2-[(4-methylphenoxy)methyl]oxirane;propane
CID 90972730
CID 59015330
CID 59015330
4-(oxiran-2-ylmethoxy)benzenesulfinate
CID 167077940
[4-(oxiran-2-ylmethoxy)phenyl] acetate
CID 57173964
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
ethene;2-(phenoxymethyl)oxirane
CID 135283522

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris[4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione (CID 88596302) is 1,3,5-tris[4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris[4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris[4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione is O=c1n(-c2ccc(OCC3CO3)cc2)c(=O)n(-c2ccc(OCC3CO3)cc2)c(=O)n1-c1ccc(OCC2CO2)cc1.
What is the InChIKey of 1,3,5-tris[4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is LNASIRSFKDSTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O9/c34-28-31(19-1-7-22(8-2-19)37-13-25-16-40-25)29(35)33(21-5-11-24(12-6-21)39-15-27-18-42-27)30(36)32(28)20-3-9-23(10-4-20)38-14-26-17-41-26/h1-12,25-27H,13-18H2.
What are the key properties of 1,3,5-tris[4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris[4-(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[4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 88596302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).