4-methyl-3,6-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]pyridazine

C35H30N2O6 — CID 87453844

IUPAC4-methyl-3,6-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]pyridazine
SMILESCc1cc(Oc2ccc(-c3ccc(OCC4CO4)cc3)cc2)nnc1Oc1ccc(-c2ccc(OCC3CO3)cc2)cc1
InChIInChI=1S/C35H30N2O6/c1-23-18-34(42-30-14-6-26(7-15-30)24-2-10-28(11-3-24)38-19-32-21-40-32)36-37-35(23)43-31-16-8-27(9-17-31)25-4-12-29(13-5-25)39-20-33-22-41-33/h2-18,32-33H,19-22H2,1H3
InChIKeyBZXBJHCGPLOFBM-UHFFFAOYSA-N
MW574.63 g/mol
LogP7.26
Rot. Bonds12

About 4-methyl-3,6-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]pyridazine

4-methyl-3,6-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]pyridazine (PubChem CID 87453844) has the molecular formula C35H30N2O6 and a molecular weight of 574.63 g/mol. Its IUPAC name is 4-methyl-3,6-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]pyridazine.

Molecular Properties

Compound Name4-methyl-3,6-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]pyridazine
PubChem CID87453844
Molecular FormulaC35H30N2O6
Molecular Weight574.63 g/mol
Exact Mass574.21
IUPAC Name4-methyl-3,6-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]pyridazine
SMILESCc1cc(Oc2ccc(-c3ccc(OCC4CO4)cc3)cc2)nnc1Oc1ccc(-c2ccc(OCC3CO3)cc2)cc1
InChIInChI=1S/C35H30N2O6/c1-23-18-34(42-30-14-6-26(7-15-30)24-2-10-28(11-3-24)38-19-32-21-40-32)36-37-35(23)43-31-16-8-27(9-17-31)25-4-12-29(13-5-25)39-20-33-22-41-33/h2-18,32-33H,19-22H2,1H3
InChIKeyBZXBJHCGPLOFBM-UHFFFAOYSA-N
XLogP7.26
TPSA87.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.63
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-methyl-3,6-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]pyridazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,6-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]pyridazine?
The IUPAC name of 4-methyl-3,6-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]pyridazine (CID 87453844) is 4-methyl-3,6-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]pyridazine.
What is the SMILES notation for 4-methyl-3,6-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]pyridazine?
The canonical SMILES for 4-methyl-3,6-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]pyridazine is Cc1cc(Oc2ccc(-c3ccc(OCC4CO4)cc3)cc2)nnc1Oc1ccc(-c2ccc(OCC3CO3)cc2)cc1.
What is the InChIKey of 4-methyl-3,6-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]pyridazine?
The InChIKey is BZXBJHCGPLOFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N2O6/c1-23-18-34(42-30-14-6-26(7-15-30)24-2-10-28(11-3-24)38-19-32-21-40-32)36-37-35(23)43-31-16-8-27(9-17-31)25-4-12-29(13-5-25)39-20-33-22-41-33/h2-18,32-33H,19-22H2,1H3.
What are the key properties of 4-methyl-3,6-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]pyridazine?
4-methyl-3,6-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]pyridazine has a molecular weight of 574.63 g/mol, XLogP of 7.26, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,6-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]pyridazine is sourced from PubChem (CID 87453844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).