8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one

C28H23FN4O3 — CID 10322977

About 8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one

8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one (PubChem CID 10322977) has the molecular formula C28H23FN4O3 and a molecular weight of 482.52 g/mol. Its IUPAC name is 8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one.

Molecular Properties

• Compound Name: 8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one
• PubChem CID: 10322977
• Molecular Formula: C28H23FN4O3
• Molecular Weight: 482.52 g/mol
• Exact Mass: 482.18
• IUPAC Name: 8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one
• SMILES: O=c1cc(-c2nn[nH]n2)oc2c(/C=C/c3ccc(OCCCCc4ccc(F)cc4)cc3)cccc12
• InChI: InChI=1S/C28H23FN4O3/c29-22-13-8-19(9-14-22)4-1-2-17-35-23-15-10-20(11-16-23)7-12-21-5-3-6-24-25(34)18-26(36-27(21)24)28-30-32-33-31-28/h3,5-16,18H,1-2,4,17H2,(H,30,31,32,33)/b12-7+
• InChIKey: PYUGFOWNYMLROI-KPKJPENVSA-N
• XLogP: 5.68
• TPSA: 93.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.52
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one?

The IUPAC name of 8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one (CID 10322977) is 8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one.

What is the SMILES notation for 8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one?

The canonical SMILES for 8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one is O=c1cc(-c2nn[nH]n2)oc2c(/C=C/c3ccc(OCCCCc4ccc(F)cc4)cc3)cccc12.

What is the InChIKey of 8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one?

The InChIKey is PYUGFOWNYMLROI-KPKJPENVSA-N. The full InChI is InChI=1S/C28H23FN4O3/c29-22-13-8-19(9-14-22)4-1-2-17-35-23-15-10-20(11-16-23)7-12-21-5-3-6-24-25(34)18-26(36-27(21)24)28-30-32-33-31-28/h3,5-16,18H,1-2,4,17H2,(H,30,31,32,33)/b12-7+.

What are the key properties of 8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one?

8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one has a molecular weight of 482.52 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(E)-2-[4-[4-(4-fluorophenyl)butoxy]phenyl]ethenyl]-2-(2H-tetrazol-5-yl)chromen-4-one is sourced from PubChem (CID 10322977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).