2-[[3-[3-[3-[3-(2H-tetrazol-5-yl)propoxy]phenyl]propyl]phenoxy]methyl]quinoline

C29H29N5O2 — CID 19856226

About 2-[[3-[3-[3-[3-(2H-tetrazol-5-yl)propoxy]phenyl]propyl]phenoxy]methyl]quinoline

2-[[3-[3-[3-[3-(2H-tetrazol-5-yl)propoxy]phenyl]propyl]phenoxy]methyl]quinoline (PubChem CID 19856226) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[[3-[3-[3-[3-(2H-tetrazol-5-yl)propoxy]phenyl]propyl]phenoxy]methyl]quinoline.

Molecular Properties

• Compound Name: 2-[[3-[3-[3-[3-(2H-tetrazol-5-yl)propoxy]phenyl]propyl]phenoxy]methyl]quinoline
• PubChem CID: 19856226
• Molecular Formula: C29H29N5O2
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.23
• IUPAC Name: 2-[[3-[3-[3-[3-(2H-tetrazol-5-yl)propoxy]phenyl]propyl]phenoxy]methyl]quinoline
• SMILES: c1cc(CCCc2cccc(OCc3ccc4ccccc4n3)c2)cc(OCCCc2nn[nH]n2)c1
• InChI: InChI=1S/C29H29N5O2/c1-2-14-28-24(11-1)16-17-25(30-28)21-36-27-13-5-10-23(20-27)8-3-7-22-9-4-12-26(19-22)35-18-6-15-29-31-33-34-32-29/h1-2,4-5,9-14,16-17,19-20H,3,6-8,15,18,21H2,(H,31,32,33,34)
• InChIKey: AORUJVRYISCPRS-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[3-[3-(2H-tetrazol-5-yl)propoxy]phenyl]propyl]phenoxy]methyl]quinoline?

The IUPAC name of 2-[[3-[3-[3-[3-(2H-tetrazol-5-yl)propoxy]phenyl]propyl]phenoxy]methyl]quinoline (CID 19856226) is 2-[[3-[3-[3-[3-(2H-tetrazol-5-yl)propoxy]phenyl]propyl]phenoxy]methyl]quinoline.

What is the SMILES notation for 2-[[3-[3-[3-[3-(2H-tetrazol-5-yl)propoxy]phenyl]propyl]phenoxy]methyl]quinoline?

The canonical SMILES for 2-[[3-[3-[3-[3-(2H-tetrazol-5-yl)propoxy]phenyl]propyl]phenoxy]methyl]quinoline is c1cc(CCCc2cccc(OCc3ccc4ccccc4n3)c2)cc(OCCCc2nn[nH]n2)c1.

What is the InChIKey of 2-[[3-[3-[3-[3-(2H-tetrazol-5-yl)propoxy]phenyl]propyl]phenoxy]methyl]quinoline?

The InChIKey is AORUJVRYISCPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2/c1-2-14-28-24(11-1)16-17-25(30-28)21-36-27-13-5-10-23(20-27)8-3-7-22-9-4-12-26(19-22)35-18-6-15-29-31-33-34-32-29/h1-2,4-5,9-14,16-17,19-20H,3,6-8,15,18,21H2,(H,31,32,33,34).

What are the key properties of 2-[[3-[3-[3-[3-(2H-tetrazol-5-yl)propoxy]phenyl]propyl]phenoxy]methyl]quinoline?

2-[[3-[3-[3-[3-(2H-tetrazol-5-yl)propoxy]phenyl]propyl]phenoxy]methyl]quinoline has a molecular weight of 479.58 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[3-[3-[3-(2H-tetrazol-5-yl)propoxy]phenyl]propyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 19856226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).