6-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene

C30H20F6O — CID 139857682

About 6-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene

6-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene (PubChem CID 139857682) has the molecular formula C30H20F6O and a molecular weight of 510.48 g/mol. Its IUPAC name is 6-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene.

Molecular Properties

• Compound Name: 6-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
• PubChem CID: 139857682
• Molecular Formula: C30H20F6O
• Molecular Weight: 510.48 g/mol
• Exact Mass: 510.14
• IUPAC Name: 6-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
• SMILES: C/C=C/COc1ccccc1C(CF)c1cc(F)c(C#Cc2ccc3c(F)c(F)c(F)cc3c2)c(F)c1
• InChI: InChI=1S/C30H20F6O/c1-2-3-12-37-28-7-5-4-6-22(28)24(17-31)20-14-25(32)23(26(33)15-20)11-9-18-8-10-21-19(13-18)16-27(34)30(36)29(21)35/h2-8,10,13-16,24H,12,17H2,1H3/b3-2+
• InChIKey: GBMWARORONBSBT-NSCUHMNNSA-N
• XLogP: 7.99
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.48
LogP ≤ 5	7.99
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 6-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene?

The IUPAC name of 6-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene (CID 139857682) is 6-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene.

What is the SMILES notation for 6-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene?

The canonical SMILES for 6-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene is C/C=C/COc1ccccc1C(CF)c1cc(F)c(C#Cc2ccc3c(F)c(F)c(F)cc3c2)c(F)c1.

What is the InChIKey of 6-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene?

The InChIKey is GBMWARORONBSBT-NSCUHMNNSA-N. The full InChI is InChI=1S/C30H20F6O/c1-2-3-12-37-28-7-5-4-6-22(28)24(17-31)20-14-25(32)23(26(33)15-20)11-9-18-8-10-21-19(13-18)16-27(34)30(36)29(21)35/h2-8,10,13-16,24H,12,17H2,1H3/b3-2+.

What are the key properties of 6-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene?

6-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene has a molecular weight of 510.48 g/mol, XLogP of 7.99, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[1-[2-[(E)-but-2-enoxy]phenyl]-2-fluoroethyl]-2,6-difluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene is sourced from PubChem (CID 139857682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).