2-[4,6-bis[2-hydroxy-4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]-5-(oxiran-2-ylmethoxy)phenol

C30H27N3O9 — CID 147213170

IUPAC2-[4,6-bis[2-hydroxy-4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]-5-(oxiran-2-ylmethoxy)phenol
SMILESOc1cc(OCC2CO2)ccc1-c1nc(-c2ccc(OCC3CO3)cc2O)nc(-c2ccc(OCC3CO3)cc2O)n1
InChIInChI=1S/C30H27N3O9/c34-25-7-16(37-10-19-13-40-19)1-4-22(25)28-31-29(23-5-2-17(8-26(23)35)38-11-20-14-41-20)33-30(32-28)24-6-3-18(9-27(24)36)39-12-21-15-42-21/h1-9,19-21,34-36H,10-15H2
InChIKeyCFPCJGZGUDQOHT-UHFFFAOYSA-N
MW573.56 g/mol
LogP3.32
Rot. Bonds12

About 2-[4,6-bis[2-hydroxy-4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]-5-(oxiran-2-ylmethoxy)phenol

2-[4,6-bis[2-hydroxy-4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]-5-(oxiran-2-ylmethoxy)phenol (PubChem CID 147213170) has the molecular formula C30H27N3O9 and a molecular weight of 573.56 g/mol. Its IUPAC name is 2-[4,6-bis[2-hydroxy-4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]-5-(oxiran-2-ylmethoxy)phenol.

Molecular Properties

Compound Name2-[4,6-bis[2-hydroxy-4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]-5-(oxiran-2-ylmethoxy)phenol
PubChem CID147213170
Molecular FormulaC30H27N3O9
Molecular Weight573.56 g/mol
Exact Mass573.17
IUPAC Name2-[4,6-bis[2-hydroxy-4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]-5-(oxiran-2-ylmethoxy)phenol
SMILESOc1cc(OCC2CO2)ccc1-c1nc(-c2ccc(OCC3CO3)cc2O)nc(-c2ccc(OCC3CO3)cc2O)n1
InChIInChI=1S/C30H27N3O9/c34-25-7-16(37-10-19-13-40-19)1-4-22(25)28-31-29(23-5-2-17(8-26(23)35)38-11-20-14-41-20)33-30(32-28)24-6-3-18(9-27(24)36)39-12-21-15-42-21/h1-9,19-21,34-36H,10-15H2
InChIKeyCFPCJGZGUDQOHT-UHFFFAOYSA-N
XLogP3.32
TPSA164.64 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.56
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis[2-hydroxy-4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]-5-(oxiran-2-ylmethoxy)phenol?
The IUPAC name of 2-[4,6-bis[2-hydroxy-4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]-5-(oxiran-2-ylmethoxy)phenol (CID 147213170) is 2-[4,6-bis[2-hydroxy-4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]-5-(oxiran-2-ylmethoxy)phenol.
What is the SMILES notation for 2-[4,6-bis[2-hydroxy-4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]-5-(oxiran-2-ylmethoxy)phenol?
The canonical SMILES for 2-[4,6-bis[2-hydroxy-4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]-5-(oxiran-2-ylmethoxy)phenol is Oc1cc(OCC2CO2)ccc1-c1nc(-c2ccc(OCC3CO3)cc2O)nc(-c2ccc(OCC3CO3)cc2O)n1.
What is the InChIKey of 2-[4,6-bis[2-hydroxy-4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]-5-(oxiran-2-ylmethoxy)phenol?
The InChIKey is CFPCJGZGUDQOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O9/c34-25-7-16(37-10-19-13-40-19)1-4-22(25)28-31-29(23-5-2-17(8-26(23)35)38-11-20-14-41-20)33-30(32-28)24-6-3-18(9-27(24)36)39-12-21-15-42-21/h1-9,19-21,34-36H,10-15H2.
What are the key properties of 2-[4,6-bis[2-hydroxy-4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]-5-(oxiran-2-ylmethoxy)phenol?
2-[4,6-bis[2-hydroxy-4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]-5-(oxiran-2-ylmethoxy)phenol has a molecular weight of 573.56 g/mol, XLogP of 3.32, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis[2-hydroxy-4-(oxiran-2-ylmethoxy)phenyl]-1,3,5-triazin-2-yl]-5-(oxiran-2-ylmethoxy)phenol is sourced from PubChem (CID 147213170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).