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

C26H27FN2O — CID 70260977

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

(E)-7-[4-[5-(3-fluoro-4-prop-2-enylphenyl)pyrimidin-2-yl]phenyl]hept-6-en-2-ol (PubChem CID 70260977) has the molecular formula C26H27FN2O and a molecular weight of 402.51 g/mol. Its IUPAC name is (E)-7-[4-[5-(3-fluoro-4-prop-2-enylphenyl)pyrimidin-2-yl]phenyl]hept-6-en-2-ol.

Molecular Properties

• Compound Name: (E)-7-[4-[5-(3-fluoro-4-prop-2-enylphenyl)pyrimidin-2-yl]phenyl]hept-6-en-2-ol
• PubChem CID: 70260977
• Molecular Formula: C26H27FN2O
• Molecular Weight: 402.51 g/mol
• Exact Mass: 402.21
• IUPAC Name: (E)-7-[4-[5-(3-fluoro-4-prop-2-enylphenyl)pyrimidin-2-yl]phenyl]hept-6-en-2-ol
• SMILES: C=CCc1ccc(-c2cnc(-c3ccc(/C=C/CCCC(C)O)cc3)nc2)cc1F
• InChI: InChI=1S/C26H27FN2O/c1-3-7-21-14-15-23(16-25(21)27)24-17-28-26(29-18-24)22-12-10-20(11-13-22)9-6-4-5-8-19(2)30/h3,6,9-19,30H,1,4-5,7-8H2,2H3/b9-6+
• InChIKey: CICOFPHLIFCZGE-RMKNXTFCSA-N
• XLogP: 6.24
• TPSA: 46.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.51
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (E)-7-[4-[5-(3-fluoro-4-prop-2-enylphenyl)pyrimidin-2-yl]phenyl]hept-6-en-2-ol?

The IUPAC name of (E)-7-[4-[5-(3-fluoro-4-prop-2-enylphenyl)pyrimidin-2-yl]phenyl]hept-6-en-2-ol (CID 70260977) is (E)-7-[4-[5-(3-fluoro-4-prop-2-enylphenyl)pyrimidin-2-yl]phenyl]hept-6-en-2-ol.

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

The canonical SMILES for (E)-7-[4-[5-(3-fluoro-4-prop-2-enylphenyl)pyrimidin-2-yl]phenyl]hept-6-en-2-ol is C=CCc1ccc(-c2cnc(-c3ccc(/C=C/CCCC(C)O)cc3)nc2)cc1F.

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

The InChIKey is CICOFPHLIFCZGE-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H27FN2O/c1-3-7-21-14-15-23(16-25(21)27)24-17-28-26(29-18-24)22-12-10-20(11-13-22)9-6-4-5-8-19(2)30/h3,6,9-19,30H,1,4-5,7-8H2,2H3/b9-6+.

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

(E)-7-[4-[5-(3-fluoro-4-prop-2-enylphenyl)pyrimidin-2-yl]phenyl]hept-6-en-2-ol has a molecular weight of 402.51 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-7-[4-[5-(3-fluoro-4-prop-2-enylphenyl)pyrimidin-2-yl]phenyl]hept-6-en-2-ol is sourced from PubChem (CID 70260977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).