2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine

C31H36F2N2O2 — CID 70263076

About 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine

2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine (PubChem CID 70263076) has the molecular formula C31H36F2N2O2 and a molecular weight of 506.64 g/mol. Its IUPAC name is 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine.

Molecular Properties

• Compound Name: 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine
• PubChem CID: 70263076
• Molecular Formula: C31H36F2N2O2
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.27
• IUPAC Name: 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine
• SMILES: C=CCOc1ccc(-c2ccc(-c3ncc(C=CCCCC(C)OCCCCC)cn3)cc2)c(F)c1F
• InChI: InChI=1S/C31H36F2N2O2/c1-4-6-10-20-36-23(3)11-8-7-9-12-24-21-34-31(35-22-24)26-15-13-25(14-16-26)27-17-18-28(37-19-5-2)30(33)29(27)32/h5,9,12-18,21-23H,2,4,6-8,10-11,19-20H2,1,3H3
• InChIKey: CRGOPBHVBULEIJ-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	0
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 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine?

The IUPAC name of 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine (CID 70263076) is 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine.

What is the SMILES notation for 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine?

The canonical SMILES for 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine is C=CCOc1ccc(-c2ccc(-c3ncc(C=CCCCC(C)OCCCCC)cn3)cc2)c(F)c1F.

What is the InChIKey of 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine?

The InChIKey is CRGOPBHVBULEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N2O2/c1-4-6-10-20-36-23(3)11-8-7-9-12-24-21-34-31(35-22-24)26-15-13-25(14-16-26)27-17-18-28(37-19-5-2)30(33)29(27)32/h5,9,12-18,21-23H,2,4,6-8,10-11,19-20H2,1,3H3.

What are the key properties of 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine?

2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine has a molecular weight of 506.64 g/mol, XLogP of 8.43, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine is sourced from PubChem (CID 70263076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).