2-[[4-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline

C26H21N5O2 — CID 19808901

About 2-[[4-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline

2-[[4-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline (PubChem CID 19808901) has the molecular formula C26H21N5O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 2-[[4-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline.

Molecular Properties

• Compound Name: 2-[[4-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline
• PubChem CID: 19808901
• Molecular Formula: C26H21N5O2
• Molecular Weight: 435.49 g/mol
• Exact Mass: 435.17
• IUPAC Name: 2-[[4-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline
• SMILES: C(=C/c1ccc(OCc2nn[nH]n2)cc1)\c1ccc(OCc2ccc3ccccc3n2)cc1
• InChI: InChI=1S/C26H21N5O2/c1-2-4-25-21(3-1)11-12-22(27-25)17-32-23-13-7-19(8-14-23)5-6-20-9-15-24(16-10-20)33-18-26-28-30-31-29-26/h1-16H,17-18H2,(H,28,29,30,31)/b6-5+
• InChIKey: QERPJUIAJQMZJW-AATRIKPKSA-N
• XLogP: 5.08
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.49
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline?

The IUPAC name of 2-[[4-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline (CID 19808901) is 2-[[4-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline.

What is the SMILES notation for 2-[[4-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline?

The canonical SMILES for 2-[[4-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline is C(=C/c1ccc(OCc2nn[nH]n2)cc1)\c1ccc(OCc2ccc3ccccc3n2)cc1.

What is the InChIKey of 2-[[4-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline?

The InChIKey is QERPJUIAJQMZJW-AATRIKPKSA-N. The full InChI is InChI=1S/C26H21N5O2/c1-2-4-25-21(3-1)11-12-22(27-25)17-32-23-13-7-19(8-14-23)5-6-20-9-15-24(16-10-20)33-18-26-28-30-31-29-26/h1-16H,17-18H2,(H,28,29,30,31)/b6-5+.

What are the key properties of 2-[[4-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline?

2-[[4-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline has a molecular weight of 435.49 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(E)-2-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethenyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 19808901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).