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

C31H36F2N2O — CID 70265047

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

2-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine (PubChem CID 70265047) has the molecular formula C31H36F2N2O and a molecular weight of 490.64 g/mol. Its IUPAC name is 2-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine.

Molecular Properties

• Compound Name: 2-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine
• PubChem CID: 70265047
• Molecular Formula: C31H36F2N2O
• Molecular Weight: 490.64 g/mol
• Exact Mass: 490.28
• IUPAC Name: 2-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine
• SMILES: C=CCc1ccc(-c2ccc(-c3ncc(C=CCCCC(C)OCCCCC)cn3)cc2)c(F)c1F
• InChI: InChI=1S/C31H36F2N2O/c1-4-6-10-20-36-23(3)12-8-7-9-13-24-21-34-31(35-22-24)27-16-14-25(15-17-27)28-19-18-26(11-5-2)29(32)30(28)33/h5,9,13-19,21-23H,2,4,6-8,10-12,20H2,1,3H3
• InChIKey: AMBXRBUAZIFTNL-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.64
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	0
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 2-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine?

The IUPAC name of 2-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine (CID 70265047) is 2-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine.

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

The canonical SMILES for 2-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine is C=CCc1ccc(-c2ccc(-c3ncc(C=CCCCC(C)OCCCCC)cn3)cc2)c(F)c1F.

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

The InChIKey is AMBXRBUAZIFTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N2O/c1-4-6-10-20-36-23(3)12-8-7-9-13-24-21-34-31(35-22-24)27-16-14-25(15-17-27)28-19-18-26(11-5-2)29(32)30(28)33/h5,9,13-19,21-23H,2,4,6-8,10-12,20H2,1,3H3.

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

2-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine has a molecular weight of 490.64 g/mol, XLogP of 8.60, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine is sourced from PubChem (CID 70265047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).