2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane

C29H29F3O2 — CID 67732599

About 2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane

2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane (PubChem CID 67732599) has the molecular formula C29H29F3O2 and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane.

Molecular Properties

• Compound Name: 2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane
• PubChem CID: 67732599
• Molecular Formula: C29H29F3O2
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.21
• IUPAC Name: 2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane
• SMILES: C/C=C/C1CCC(c2ccc(-c3ccc(-c4ccc(OCCC)c(F)c4F)cc3)cc2F)OC1
• InChI: InChI=1S/C29H29F3O2/c1-3-5-19-6-14-26(34-18-19)24-12-11-22(17-25(24)30)20-7-9-21(10-8-20)23-13-15-27(33-16-4-2)29(32)28(23)31/h3,5,7-13,15,17,19,26H,4,6,14,16,18H2,1-2H3/b5-3+
• InChIKey: RKZRMJOQBQPTKB-HWKANZROSA-N
• XLogP: 8.27
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane?

The IUPAC name of 2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane (CID 67732599) is 2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane.

What is the SMILES notation for 2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane?

The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane is C/C=C/C1CCC(c2ccc(-c3ccc(-c4ccc(OCCC)c(F)c4F)cc3)cc2F)OC1.

What is the InChIKey of 2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane?

The InChIKey is RKZRMJOQBQPTKB-HWKANZROSA-N. The full InChI is InChI=1S/C29H29F3O2/c1-3-5-19-6-14-26(34-18-19)24-12-11-22(17-25(24)30)20-7-9-21(10-8-20)23-13-15-27(33-16-4-2)29(32)28(23)31/h3,5,7-13,15,17,19,26H,4,6,14,16,18H2,1-2H3/b5-3+.

What are the key properties of 2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane?

2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane has a molecular weight of 466.54 g/mol, XLogP of 8.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane is sourced from PubChem (CID 67732599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).