7-[3-fluoro-4-[4-(5-prop-2-enoxypyrimidin-2-yl)phenyl]phenyl]hept-6-en-2-ol

C26H27FN2O2 — CID 70263223

About 7-[3-fluoro-4-[4-(5-prop-2-enoxypyrimidin-2-yl)phenyl]phenyl]hept-6-en-2-ol

7-[3-fluoro-4-[4-(5-prop-2-enoxypyrimidin-2-yl)phenyl]phenyl]hept-6-en-2-ol (PubChem CID 70263223) has the molecular formula C26H27FN2O2 and a molecular weight of 418.51 g/mol. Its IUPAC name is 7-[3-fluoro-4-[4-(5-prop-2-enoxypyrimidin-2-yl)phenyl]phenyl]hept-6-en-2-ol.

Molecular Properties

• Compound Name: 7-[3-fluoro-4-[4-(5-prop-2-enoxypyrimidin-2-yl)phenyl]phenyl]hept-6-en-2-ol
• PubChem CID: 70263223
• Molecular Formula: C26H27FN2O2
• Molecular Weight: 418.51 g/mol
• Exact Mass: 418.21
• IUPAC Name: 7-[3-fluoro-4-[4-(5-prop-2-enoxypyrimidin-2-yl)phenyl]phenyl]hept-6-en-2-ol
• SMILES: C=CCOc1cnc(-c2ccc(-c3ccc(C=CCCCC(C)O)cc3F)cc2)nc1
• InChI: InChI=1S/C26H27FN2O2/c1-3-15-31-23-17-28-26(29-18-23)22-12-10-21(11-13-22)24-14-9-20(16-25(24)27)8-6-4-5-7-19(2)30/h3,6,8-14,16-19,30H,1,4-5,7,15H2,2H3
• InChIKey: AIWZAVMJQIULPA-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 55.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.51
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-fluoro-4-[4-(5-prop-2-enoxypyrimidin-2-yl)phenyl]phenyl]hept-6-en-2-ol?

The IUPAC name of 7-[3-fluoro-4-[4-(5-prop-2-enoxypyrimidin-2-yl)phenyl]phenyl]hept-6-en-2-ol (CID 70263223) is 7-[3-fluoro-4-[4-(5-prop-2-enoxypyrimidin-2-yl)phenyl]phenyl]hept-6-en-2-ol.

What is the SMILES notation for 7-[3-fluoro-4-[4-(5-prop-2-enoxypyrimidin-2-yl)phenyl]phenyl]hept-6-en-2-ol?

The canonical SMILES for 7-[3-fluoro-4-[4-(5-prop-2-enoxypyrimidin-2-yl)phenyl]phenyl]hept-6-en-2-ol is C=CCOc1cnc(-c2ccc(-c3ccc(C=CCCCC(C)O)cc3F)cc2)nc1.

What is the InChIKey of 7-[3-fluoro-4-[4-(5-prop-2-enoxypyrimidin-2-yl)phenyl]phenyl]hept-6-en-2-ol?

The InChIKey is AIWZAVMJQIULPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O2/c1-3-15-31-23-17-28-26(29-18-23)22-12-10-21(11-13-22)24-14-9-20(16-25(24)27)8-6-4-5-7-19(2)30/h3,6,8-14,16-19,30H,1,4-5,7,15H2,2H3.

What are the key properties of 7-[3-fluoro-4-[4-(5-prop-2-enoxypyrimidin-2-yl)phenyl]phenyl]hept-6-en-2-ol?

7-[3-fluoro-4-[4-(5-prop-2-enoxypyrimidin-2-yl)phenyl]phenyl]hept-6-en-2-ol has a molecular weight of 418.51 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-fluoro-4-[4-(5-prop-2-enoxypyrimidin-2-yl)phenyl]phenyl]hept-6-en-2-ol is sourced from PubChem (CID 70263223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).