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

C21H22N4O3 — CID 5350236

IUPAC(E)-1-[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESC=CCc1ccc(OCCOc2cccc(/C=N/n3cnnc3)c2)c(OC)c1
InChIInChI=1S/C21H22N4O3/c1-3-5-17-8-9-20(21(13-17)26-2)28-11-10-27-19-7-4-6-18(12-19)14-24-25-15-22-23-16-25/h3-4,6-9,12-16H,1,5,10-11H2,2H3/b24-14+
InChIKeyXZFCGNQJCGTXNQ-ZVHZXABRSA-N
MW378.43 g/mol
LogP3.36
Rot. Bonds10

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

(E)-1-[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 5350236) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (E)-1-[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID5350236
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(E)-1-[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESC=CCc1ccc(OCCOc2cccc(/C=N/n3cnnc3)c2)c(OC)c1
InChIInChI=1S/C21H22N4O3/c1-3-5-17-8-9-20(21(13-17)26-2)28-11-10-27-19-7-4-6-18(12-19)14-24-25-15-22-23-16-25/h3-4,6-9,12-16H,1,5,10-11H2,2H3/b24-14+
InChIKeyXZFCGNQJCGTXNQ-ZVHZXABRSA-N
XLogP3.36
TPSA70.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 5350236) is (E)-1-[3-[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-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is C=CCc1ccc(OCCOc2cccc(/C=N/n3cnnc3)c2)c(OC)c1.
What is the InChIKey of (E)-1-[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is XZFCGNQJCGTXNQ-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-3-5-17-8-9-20(21(13-17)26-2)28-11-10-27-19-7-4-6-18(12-19)14-24-25-15-22-23-16-25/h3-4,6-9,12-16H,1,5,10-11H2,2H3/b24-14+.
What are the key properties of (E)-1-[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 378.43 g/mol, XLogP of 3.36, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 5350236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).