7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one

C₂₈H₁₉N₅O₃ — CID 14842364

About 7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one

7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one (PubChem CID 14842364) has the molecular formula C₂₈H₁₉N₅O₃ and a molecular weight of 473.49 g/mol. Its IUPAC name is 7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one.

Molecular Properties

• Compound Name: 7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one
• PubChem CID: 14842364
• Molecular Formula: C₂₈H₁₉N₅O₃
• Molecular Weight: 473.49 g/mol
• Exact Mass: 473.15
• IUPAC Name: 7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one
• SMILES: O=c1cc(-c2nn[nH]n2)oc2cc(/C=C/c3cccc(OCc4ccc5ccccc5n4)c3)ccc12
• InChI: InChI=1S/C28H19N5O3/c34-25-16-27(28-30-32-33-31-28)36-26-15-19(10-13-23(25)26)9-8-18-4-3-6-22(14-18)35-17-21-12-11-20-5-1-2-7-24(20)29-21/h1-16H,17H2,(H,30,31,32,33)/b9-8+
• InChIKey: DOGGWZWJFJBGGX-CMDGGOBGSA-N
• XLogP: 5.27
• TPSA: 106.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.49
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one?

The IUPAC name of 7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one (CID 14842364) is 7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one.

What is the SMILES notation for 7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one?

The canonical SMILES for 7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one is O=c1cc(-c2nn[nH]n2)oc2cc(/C=C/c3cccc(OCc4ccc5ccccc5n4)c3)ccc12.

What is the InChIKey of 7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one?

The InChIKey is DOGGWZWJFJBGGX-CMDGGOBGSA-N. The full InChI is InChI=1S/C28H19N5O3/c34-25-16-27(28-30-32-33-31-28)36-26-15-19(10-13-23(25)26)9-8-18-4-3-6-22(14-18)35-17-21-12-11-20-5-1-2-7-24(20)29-21/h1-16H,17H2,(H,30,31,32,33)/b9-8+.

What are the key properties of 7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one?

7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one has a molecular weight of 473.49 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(E)-2-[3-(quinolin-2-ylmethoxy)phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one is sourced from PubChem (CID 14842364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 14842364 — identifiers, structure, computed properties (public domain)

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