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

C29H28F4O — CID 58535468

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

2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-prop-1-enyl]oxane (PubChem CID 58535468) has the molecular formula C29H28F4O and a molecular weight of 468.53 g/mol. Its IUPAC name is 2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-prop-1-enyl]oxane.

Molecular Properties

• Compound Name: 2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-prop-1-enyl]oxane
• PubChem CID: 58535468
• Molecular Formula: C29H28F4O
• Molecular Weight: 468.53 g/mol
• Exact Mass: 468.21
• IUPAC Name: 2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-prop-1-enyl]oxane
• SMILES: C/C=C/C1CCC(c2ccc(-c3ccc(-c4ccc(CCC)cc4)c(F)c3F)c(F)c2F)OC1
• InChI: InChI=1S/C29H28F4O/c1-3-5-18-7-10-20(11-8-18)21-12-13-22(27(31)26(21)30)23-14-15-24(29(33)28(23)32)25-16-9-19(6-4-2)17-34-25/h4,6-8,10-15,19,25H,3,5,9,16-17H2,1-2H3/b6-4+
• InChIKey: VDLCEPVAQVNKKX-GQCTYLIASA-N
• XLogP: 8.57
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.53
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-prop-1-enyl]oxane (CID 58535468) is 2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-prop-1-enyl]oxane.

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

The canonical SMILES for 2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-prop-1-enyl]oxane is C/C=C/C1CCC(c2ccc(-c3ccc(-c4ccc(CCC)cc4)c(F)c3F)c(F)c2F)OC1.

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

The InChIKey is VDLCEPVAQVNKKX-GQCTYLIASA-N. The full InChI is InChI=1S/C29H28F4O/c1-3-5-18-7-10-20(11-8-18)21-12-13-22(27(31)26(21)30)23-14-15-24(29(33)28(23)32)25-16-9-19(6-4-2)17-34-25/h4,6-8,10-15,19,25H,3,5,9,16-17H2,1-2H3/b6-4+.

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

2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-prop-1-enyl]oxane has a molecular weight of 468.53 g/mol, XLogP of 8.57, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2,3-difluoro-4-(4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-[(E)-prop-1-enyl]oxane is sourced from PubChem (CID 58535468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).