5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluorobenzene

C31H16F10O — CID 129037440

About 5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluorobenzene

5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluorobenzene (PubChem CID 129037440) has the molecular formula C31H16F10O and a molecular weight of 594.45 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluorobenzene
• PubChem CID: 129037440
• Molecular Formula: C31H16F10O
• Molecular Weight: 594.45 g/mol
• Exact Mass: 594.10
• IUPAC Name: 5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluorobenzene
• SMILES: C=CCCc1cc(F)c(-c2cc(F)c(C(F)(F)Oc3ccc(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C31H16F10O/c1-2-3-4-16-9-22(33)28(23(34)10-16)19-13-24(35)29(25(36)14-19)31(40,41)42-20-8-7-18(21(32)15-20)6-5-17-11-26(37)30(39)27(38)12-17/h2,7-15H,1,3-4H2
• InChIKey: YJHRTJKRRTUZPE-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.45
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluorobenzene?

The IUPAC name of 5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluorobenzene (CID 129037440) is 5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluorobenzene.

What is the SMILES notation for 5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluorobenzene?

The canonical SMILES for 5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluorobenzene is C=CCCc1cc(F)c(-c2cc(F)c(C(F)(F)Oc3ccc(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1.

What is the InChIKey of 5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluorobenzene?

The InChIKey is YJHRTJKRRTUZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16F10O/c1-2-3-4-16-9-22(33)28(23(34)10-16)19-13-24(35)29(25(36)14-19)31(40,41)42-20-8-7-18(21(32)15-20)6-5-17-11-26(37)30(39)27(38)12-17/h2,7-15H,1,3-4H2.

What are the key properties of 5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluorobenzene?

5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluorobenzene has a molecular weight of 594.45 g/mol, XLogP of 9.11, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-3-enyl-2-[4-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluorobenzene is sourced from PubChem (CID 129037440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).