1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzotriazole

C18H19N3O2 — CID 2987517

IUPAC1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzotriazole
SMILESC=CCc1ccc(OCCn2nnc3ccccc32)c(OC)c1
InChIInChI=1S/C18H19N3O2/c1-3-6-14-9-10-17(18(13-14)22-2)23-12-11-21-16-8-5-4-7-15(16)19-20-21/h3-5,7-10,13H,1,6,11-12H2,2H3
InChIKeyWYKSQHYQEJPBGV-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.25
Rot. Bonds7

About 1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzotriazole

1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzotriazole (PubChem CID 2987517) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzotriazole.

Molecular Properties

Compound Name1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzotriazole
PubChem CID2987517
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzotriazole
SMILESC=CCc1ccc(OCCn2nnc3ccccc32)c(OC)c1
InChIInChI=1S/C18H19N3O2/c1-3-6-14-9-10-17(18(13-14)22-2)23-12-11-21-16-8-5-4-7-15(16)19-20-21/h3-5,7-10,13H,1,6,11-12H2,2H3
InChIKeyWYKSQHYQEJPBGV-UHFFFAOYSA-N
XLogP3.25
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzotriazole?
The IUPAC name of 1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzotriazole (CID 2987517) is 1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzotriazole.
What is the SMILES notation for 1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzotriazole?
The canonical SMILES for 1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzotriazole is C=CCc1ccc(OCCn2nnc3ccccc32)c(OC)c1.
What is the InChIKey of 1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzotriazole?
The InChIKey is WYKSQHYQEJPBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-3-6-14-9-10-17(18(13-14)22-2)23-12-11-21-16-8-5-4-7-15(16)19-20-21/h3-5,7-10,13H,1,6,11-12H2,2H3.
What are the key properties of 1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzotriazole?
1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzotriazole has a molecular weight of 309.37 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzotriazole is sourced from PubChem (CID 2987517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).