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

C27H23N5O — CID 15157915

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

2-[[4-[(E)-2-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]ethenyl]phenoxy]methyl]quinoline (PubChem CID 15157915) has the molecular formula C27H23N5O and a molecular weight of 433.52 g/mol. Its IUPAC name is 2-[[4-[(E)-2-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]ethenyl]phenoxy]methyl]quinoline.

Molecular Properties

• Compound Name: 2-[[4-[(E)-2-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]ethenyl]phenoxy]methyl]quinoline
• PubChem CID: 15157915
• Molecular Formula: C27H23N5O
• Molecular Weight: 433.52 g/mol
• Exact Mass: 433.19
• IUPAC Name: 2-[[4-[(E)-2-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]ethenyl]phenoxy]methyl]quinoline
• SMILES: C(=C/c1ccc(OCc2ccc3ccccc3n2)cc1)\c1ccc(CCc2nn[nH]n2)cc1
• InChI: InChI=1S/C27H23N5O/c1-2-4-26-23(3-1)14-15-24(28-26)19-33-25-16-11-22(12-17-25)10-7-20-5-8-21(9-6-20)13-18-27-29-31-32-30-27/h1-12,14-17H,13,18-19H2,(H,29,30,31,32)/b10-7+
• InChIKey: RRXWGJIIGQYMFS-JXMROGBWSA-N
• XLogP: 5.28
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.52
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[2-(2H-tetrazol-5-yl)ethyl]phenyl]ethenyl]phenoxy]methyl]quinoline?

The IUPAC name of 2-[[4-[(E)-2-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]ethenyl]phenoxy]methyl]quinoline (CID 15157915) is 2-[[4-[(E)-2-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]ethenyl]phenoxy]methyl]quinoline.

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

The canonical SMILES for 2-[[4-[(E)-2-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]ethenyl]phenoxy]methyl]quinoline is C(=C/c1ccc(OCc2ccc3ccccc3n2)cc1)\c1ccc(CCc2nn[nH]n2)cc1.

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

The InChIKey is RRXWGJIIGQYMFS-JXMROGBWSA-N. The full InChI is InChI=1S/C27H23N5O/c1-2-4-26-23(3-1)14-15-24(28-26)19-33-25-16-11-22(12-17-25)10-7-20-5-8-21(9-6-20)13-18-27-29-31-32-30-27/h1-12,14-17H,13,18-19H2,(H,29,30,31,32)/b10-7+.

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

2-[[4-[(E)-2-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]ethenyl]phenoxy]methyl]quinoline has a molecular weight of 433.52 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(E)-2-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]ethenyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 15157915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).