2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-5-propylpyridine

C29H19F8NO — CID 58077452

About 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-5-propylpyridine

2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-5-propylpyridine (PubChem CID 58077452) has the molecular formula C29H19F8NO and a molecular weight of 549.46 g/mol. Its IUPAC name is 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-5-propylpyridine.

Molecular Properties

• Compound Name: 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-5-propylpyridine
• PubChem CID: 58077452
• Molecular Formula: C29H19F8NO
• Molecular Weight: 549.46 g/mol
• Exact Mass: 549.13
• IUPAC Name: 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-5-propylpyridine
• SMILES: CCCc1ccc(-c2cc(F)c(/C=C/C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)nc1
• InChI: InChI=1S/C29H19F8NO/c1-2-3-16-4-7-27(38-15-16)18-12-22(30)21(23(31)13-18)8-9-29(36,37)39-19-5-6-20(24(32)14-19)17-10-25(33)28(35)26(34)11-17/h4-15H,2-3H2,1H3/b9-8+
• InChIKey: ITRFLUGNFWVDHD-CMDGGOBGSA-N
• XLogP: 8.89
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.46
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-5-propylpyridine?

The IUPAC name of 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-5-propylpyridine (CID 58077452) is 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-5-propylpyridine.

What is the SMILES notation for 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-5-propylpyridine?

The canonical SMILES for 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-5-propylpyridine is CCCc1ccc(-c2cc(F)c(/C=C/C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)nc1.

What is the InChIKey of 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-5-propylpyridine?

The InChIKey is ITRFLUGNFWVDHD-CMDGGOBGSA-N. The full InChI is InChI=1S/C29H19F8NO/c1-2-3-16-4-7-27(38-15-16)18-12-22(30)21(23(31)13-18)8-9-29(36,37)39-19-5-6-20(24(32)14-19)17-10-25(33)28(35)26(34)11-17/h4-15H,2-3H2,1H3/b9-8+.

What are the key properties of 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-5-propylpyridine?

2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-5-propylpyridine has a molecular weight of 549.46 g/mol, XLogP of 8.89, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-5-propylpyridine is sourced from PubChem (CID 58077452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).