2-but-3-enyl-6-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-3-fluorophenyl]naphthalene;2-ethyl-6-[3-fluoro-4-(4-methoxyphenyl)phenyl]naphthalene

C58H43F7O — CID 159973625

About 2-but-3-enyl-6-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-3-fluorophenyl]naphthalene;2-ethyl-6-[3-fluoro-4-(4-methoxyphenyl)phenyl]naphthalene

2-but-3-enyl-6-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-3-fluorophenyl]naphthalene;2-ethyl-6-[3-fluoro-4-(4-methoxyphenyl)phenyl]naphthalene (PubChem CID 159973625) has the molecular formula C58H43F7O and a molecular weight of 888.97 g/mol. Its IUPAC name is 2-but-3-enyl-6-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-3-fluorophenyl]naphthalene;2-ethyl-6-[3-fluoro-4-(4-methoxyphenyl)phenyl]naphthalene.

Molecular Properties

• Compound Name: 2-but-3-enyl-6-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-3-fluorophenyl]naphthalene;2-ethyl-6-[3-fluoro-4-(4-methoxyphenyl)phenyl]naphthalene
• PubChem CID: 159973625
• Molecular Formula: C58H43F7O
• Molecular Weight: 888.97 g/mol
• Exact Mass: 888.32
• IUPAC Name: 2-but-3-enyl-6-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-3-fluorophenyl]naphthalene;2-ethyl-6-[3-fluoro-4-(4-methoxyphenyl)phenyl]naphthalene
• SMILES: C=CCCc1ccc2cc(-c3ccc(-c4ccccc4-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)ccc2c1.CCc1ccc2cc(-c3ccc(-c4ccc(OC)cc4)c(F)c3)ccc2c1
• InChI: InChI=1S/C33H22F6.C25H21FO/c1-2-3-6-20-9-10-22-16-23(12-11-21(22)15-20)24-13-14-28(29(34)17-24)27-8-5-4-7-26(27)25-18-30(35)32(31(36)19-25)33(37,38)39;1-3-17-4-5-20-15-21(7-6-19(20)14-17)22-10-13-24(25(26)16-22)18-8-11-23(27-2)12-9-18/h2,4-5,7-19H,1,3,6H2;4-16H,3H2,1-2H3
• InChIKey: OEWHWPMAIACCMI-UHFFFAOYSA-N
• XLogP: 17.28
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.97
LogP ≤ 5	17.28
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-but-3-enyl-6-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-3-fluorophenyl]naphthalene;2-ethyl-6-[3-fluoro-4-(4-methoxyphenyl)phenyl]naphthalene?

The IUPAC name of 2-but-3-enyl-6-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-3-fluorophenyl]naphthalene;2-ethyl-6-[3-fluoro-4-(4-methoxyphenyl)phenyl]naphthalene (CID 159973625) is 2-but-3-enyl-6-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-3-fluorophenyl]naphthalene;2-ethyl-6-[3-fluoro-4-(4-methoxyphenyl)phenyl]naphthalene.

What is the SMILES notation for 2-but-3-enyl-6-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-3-fluorophenyl]naphthalene;2-ethyl-6-[3-fluoro-4-(4-methoxyphenyl)phenyl]naphthalene?

The canonical SMILES for 2-but-3-enyl-6-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-3-fluorophenyl]naphthalene;2-ethyl-6-[3-fluoro-4-(4-methoxyphenyl)phenyl]naphthalene is C=CCCc1ccc2cc(-c3ccc(-c4ccccc4-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)ccc2c1.CCc1ccc2cc(-c3ccc(-c4ccc(OC)cc4)c(F)c3)ccc2c1.

What is the InChIKey of 2-but-3-enyl-6-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-3-fluorophenyl]naphthalene;2-ethyl-6-[3-fluoro-4-(4-methoxyphenyl)phenyl]naphthalene?

The InChIKey is OEWHWPMAIACCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F6.C25H21FO/c1-2-3-6-20-9-10-22-16-23(12-11-21(22)15-20)24-13-14-28(29(34)17-24)27-8-5-4-7-26(27)25-18-30(35)32(31(36)19-25)33(37,38)39;1-3-17-4-5-20-15-21(7-6-19(20)14-17)22-10-13-24(25(26)16-22)18-8-11-23(27-2)12-9-18/h2,4-5,7-19H,1,3,6H2;4-16H,3H2,1-2H3.

What are the key properties of 2-but-3-enyl-6-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-3-fluorophenyl]naphthalene;2-ethyl-6-[3-fluoro-4-(4-methoxyphenyl)phenyl]naphthalene?

2-but-3-enyl-6-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-3-fluorophenyl]naphthalene;2-ethyl-6-[3-fluoro-4-(4-methoxyphenyl)phenyl]naphthalene has a molecular weight of 888.97 g/mol, XLogP of 17.28, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-but-3-enyl-6-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-3-fluorophenyl]naphthalene;2-ethyl-6-[3-fluoro-4-(4-methoxyphenyl)phenyl]naphthalene is sourced from PubChem (CID 159973625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).