(E)-1-[3-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine

C23H26N4O4 — CID 5350331

IUPAC(E)-1-[3-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESC=CCc1ccc(OCCOc2ccc(/C=N/n3cnnc3)cc2OCC)c(OC)c1
InChIInChI=1S/C23H26N4O4/c1-4-6-18-7-9-20(22(13-18)28-3)30-11-12-31-21-10-8-19(14-23(21)29-5-2)15-26-27-16-24-25-17-27/h4,7-10,13-17H,1,5-6,11-12H2,2-3H3/b26-15+
InChIKeyIKRVHLFAAZPPPA-CVKSISIWSA-N
MW422.49 g/mol
LogP3.75
Rot. Bonds12

About (E)-1-[3-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-[3-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 5350331) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is (E)-1-[3-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[3-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID5350331
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name(E)-1-[3-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESC=CCc1ccc(OCCOc2ccc(/C=N/n3cnnc3)cc2OCC)c(OC)c1
InChIInChI=1S/C23H26N4O4/c1-4-6-18-7-9-20(22(13-18)28-3)30-11-12-31-21-10-8-19(14-23(21)29-5-2)15-26-27-16-24-25-17-27/h4,7-10,13-17H,1,5-6,11-12H2,2-3H3/b26-15+
InChIKeyIKRVHLFAAZPPPA-CVKSISIWSA-N
XLogP3.75
TPSA79.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[3-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 5350331) is (E)-1-[3-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-[3-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[3-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is C=CCc1ccc(OCCOc2ccc(/C=N/n3cnnc3)cc2OCC)c(OC)c1.
What is the InChIKey of (E)-1-[3-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is IKRVHLFAAZPPPA-CVKSISIWSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-4-6-18-7-9-20(22(13-18)28-3)30-11-12-31-21-10-8-19(14-23(21)29-5-2)15-26-27-16-24-25-17-27/h4,7-10,13-17H,1,5-6,11-12H2,2-3H3/b26-15+.
What are the key properties of (E)-1-[3-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[3-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 422.49 g/mol, XLogP of 3.75, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-ethoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 5350331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).