1,4-bis[2-(4-hexoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;1,4-bis[2-(4-octoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;4-[4-[2-[3-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate;4-[4-[2-[3-methyl-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate

C147H151F7O16 — CID 158296764

About 1,4-bis[2-(4-hexoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;1,4-bis[2-(4-octoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;4-[4-[2-[3-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate;4-[4-[2-[3-methyl-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate

1,4-bis[2-(4-hexoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;1,4-bis[2-(4-octoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;4-[4-[2-[3-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate;4-[4-[2-[3-methyl-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate (PubChem CID 158296764) has the molecular formula C147H151F7O16 and a molecular weight of 2306.79 g/mol. Its IUPAC name is 1,4-bis[2-(4-hexoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;1,4-bis[2-(4-octoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;4-[4-[2-[3-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate;4-[4-[2-[3-methyl-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate.

Molecular Properties

• Compound Name: 1,4-bis[2-(4-hexoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;1,4-bis[2-(4-octoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;4-[4-[2-[3-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate;4-[4-[2-[3-methyl-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate
• PubChem CID: 158296764
• Molecular Formula: C147H151F7O16
• Molecular Weight: 2306.79 g/mol
• Exact Mass: 2305.09
• IUPAC Name: 1,4-bis[2-(4-hexoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;1,4-bis[2-(4-octoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;4-[4-[2-[3-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate;4-[4-[2-[3-methyl-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate
• SMILES: C=CC(=O)OCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCOC(=O)C=C)cc3)c(C)c2)cc1.C=CC(=O)OCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCOC(=O)C=C)cc3)c(F)c2)cc1.CCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCC)cc3)c(C(F)(F)F)c2)cc1.CCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCC)cc3)c(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C39H45F3O2.C37H36O6.C36H33FO6.C35H37F3O2/c1-3-5-7-9-11-13-29-43-36-25-19-32(20-26-36)15-16-34-18-24-35(38(31-34)39(40,41)42)23-17-33-21-27-37(28-22-33)44-30-14-12-10-8-6-4-2;1-4-36(38)42-26-8-6-24-40-34-20-14-30(15-21-34)10-11-32-13-19-33(29(3)28-32)18-12-31-16-22-35(23-17-31)41-25-7-9-27-43-37(39)5-2;1-3-35(38)42-25-7-5-23-40-32-19-13-28(14-20-32)9-10-30-12-18-31(34(37)27-30)17-11-29-15-21-33(22-16-29)41-24-6-8-26-43-36(39)4-2;1-3-5-7-9-25-39-32-21-15-28(16-22-32)11-12-30-14-20-31(34(27-30)35(36,37)38)19-13-29-17-23-33(24-18-29)40-26-10-8-6-4-2/h18-22,24-28,31H,3-14,29-30H2,1-2H3;4-5,13-17,19-23,28H,1-2,6-9,24-27H2,3H3;3-4,12-16,18-22,27H,1-2,5-8,23-26H2;14-18,20-24,27H,3-10,25-26H2,1-2H3
• InChIKey: GLZVUCWLZZTBFG-UHFFFAOYSA-N
• XLogP: 33.38
• TPSA: 179.04 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 56
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2306.79
LogP ≤ 5	33.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[2-(4-hexoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;1,4-bis[2-(4-octoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;4-[4-[2-[3-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate;4-[4-[2-[3-methyl-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate?

The IUPAC name of 1,4-bis[2-(4-hexoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;1,4-bis[2-(4-octoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;4-[4-[2-[3-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate;4-[4-[2-[3-methyl-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate (CID 158296764) is 1,4-bis[2-(4-hexoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;1,4-bis[2-(4-octoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;4-[4-[2-[3-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate;4-[4-[2-[3-methyl-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate.

What is the SMILES notation for 1,4-bis[2-(4-hexoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;1,4-bis[2-(4-octoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;4-[4-[2-[3-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate;4-[4-[2-[3-methyl-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate?

The canonical SMILES for 1,4-bis[2-(4-hexoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;1,4-bis[2-(4-octoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;4-[4-[2-[3-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate;4-[4-[2-[3-methyl-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate is C=CC(=O)OCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCOC(=O)C=C)cc3)c(C)c2)cc1.C=CC(=O)OCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCOC(=O)C=C)cc3)c(F)c2)cc1.CCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCC)cc3)c(C(F)(F)F)c2)cc1.CCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCC)cc3)c(C(F)(F)F)c2)cc1.

What is the InChIKey of 1,4-bis[2-(4-hexoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;1,4-bis[2-(4-octoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;4-[4-[2-[3-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate;4-[4-[2-[3-methyl-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate?

The InChIKey is GLZVUCWLZZTBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F3O2.C37H36O6.C36H33FO6.C35H37F3O2/c1-3-5-7-9-11-13-29-43-36-25-19-32(20-26-36)15-16-34-18-24-35(38(31-34)39(40,41)42)23-17-33-21-27-37(28-22-33)44-30-14-12-10-8-6-4-2;1-4-36(38)42-26-8-6-24-40-34-20-14-30(15-21-34)10-11-32-13-19-33(29(3)28-32)18-12-31-16-22-35(23-17-31)41-25-7-9-27-43-37(39)5-2;1-3-35(38)42-25-7-5-23-40-32-19-13-28(14-20-32)9-10-30-12-18-31(34(37)27-30)17-11-29-15-21-33(22-16-29)41-24-6-8-26-43-36(39)4-2;1-3-5-7-9-25-39-32-21-15-28(16-22-32)11-12-30-14-20-31(34(27-30)35(36,37)38)19-13-29-17-23-33(24-18-29)40-26-10-8-6-4-2/h18-22,24-28,31H,3-14,29-30H2,1-2H3;4-5,13-17,19-23,28H,1-2,6-9,24-27H2,3H3;3-4,12-16,18-22,27H,1-2,5-8,23-26H2;14-18,20-24,27H,3-10,25-26H2,1-2H3.

What are the key properties of 1,4-bis[2-(4-hexoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;1,4-bis[2-(4-octoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;4-[4-[2-[3-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate;4-[4-[2-[3-methyl-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate?

1,4-bis[2-(4-hexoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;1,4-bis[2-(4-octoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;4-[4-[2-[3-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate;4-[4-[2-[3-methyl-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate has a molecular weight of 2306.79 g/mol, XLogP of 33.38, 56 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-bis[2-(4-hexoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;1,4-bis[2-(4-octoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;4-[4-[2-[3-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate;4-[4-[2-[3-methyl-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate is sourced from PubChem (CID 158296764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).