1-[4-[4-(oxan-4-yloxy)phenoxy]phenyl]propane-1,3-diimine

C20H22N2O3 — CID 123942418

IUPAC1-[4-[4-(oxan-4-yloxy)phenoxy]phenyl]propane-1,3-diimine
SMILES[H]/N=C/C/C(=N\[H])c1ccc(Oc2ccc(OC3CCOCC3)cc2)cc1
InChIInChI=1S/C20H22N2O3/c21-12-9-20(22)15-1-3-16(4-2-15)24-17-5-7-18(8-6-17)25-19-10-13-23-14-11-19/h1-8,12,19,21-22H,9-11,13-14H2/b21-12+,22-20+
InChIKeySYNSAUFLRLCQBT-YPDAGFIYSA-N
MW338.41 g/mol
LogP4.44
Rot. Bonds7

About 1-[4-[4-(oxan-4-yloxy)phenoxy]phenyl]propane-1,3-diimine

1-[4-[4-(oxan-4-yloxy)phenoxy]phenyl]propane-1,3-diimine (PubChem CID 123942418) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-[4-[4-(oxan-4-yloxy)phenoxy]phenyl]propane-1,3-diimine.

Molecular Properties

Compound Name1-[4-[4-(oxan-4-yloxy)phenoxy]phenyl]propane-1,3-diimine
PubChem CID123942418
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name1-[4-[4-(oxan-4-yloxy)phenoxy]phenyl]propane-1,3-diimine
SMILES[H]/N=C/C/C(=N\[H])c1ccc(Oc2ccc(OC3CCOCC3)cc2)cc1
InChIInChI=1S/C20H22N2O3/c21-12-9-20(22)15-1-3-16(4-2-15)24-17-5-7-18(8-6-17)25-19-10-13-23-14-11-19/h1-8,12,19,21-22H,9-11,13-14H2/b21-12+,22-20+
InChIKeySYNSAUFLRLCQBT-YPDAGFIYSA-N
XLogP4.44
TPSA75.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(oxan-4-yloxy)phenoxy]phenyl]propane-1,3-diimine?
The IUPAC name of 1-[4-[4-(oxan-4-yloxy)phenoxy]phenyl]propane-1,3-diimine (CID 123942418) is 1-[4-[4-(oxan-4-yloxy)phenoxy]phenyl]propane-1,3-diimine.
What is the SMILES notation for 1-[4-[4-(oxan-4-yloxy)phenoxy]phenyl]propane-1,3-diimine?
The canonical SMILES for 1-[4-[4-(oxan-4-yloxy)phenoxy]phenyl]propane-1,3-diimine is [H]/N=C/C/C(=N\[H])c1ccc(Oc2ccc(OC3CCOCC3)cc2)cc1.
What is the InChIKey of 1-[4-[4-(oxan-4-yloxy)phenoxy]phenyl]propane-1,3-diimine?
The InChIKey is SYNSAUFLRLCQBT-YPDAGFIYSA-N. The full InChI is InChI=1S/C20H22N2O3/c21-12-9-20(22)15-1-3-16(4-2-15)24-17-5-7-18(8-6-17)25-19-10-13-23-14-11-19/h1-8,12,19,21-22H,9-11,13-14H2/b21-12+,22-20+.
What are the key properties of 1-[4-[4-(oxan-4-yloxy)phenoxy]phenyl]propane-1,3-diimine?
1-[4-[4-(oxan-4-yloxy)phenoxy]phenyl]propane-1,3-diimine has a molecular weight of 338.41 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(oxan-4-yloxy)phenoxy]phenyl]propane-1,3-diimine is sourced from PubChem (CID 123942418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).