2-[2-[2-[3-fluoro-4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate

C34H25FO6 — CID 123871148

About 2-[2-[2-[3-fluoro-4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate

2-[2-[2-[3-fluoro-4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate (PubChem CID 123871148) has the molecular formula C34H25FO6 and a molecular weight of 548.57 g/mol. Its IUPAC name is 2-[2-[2-[3-fluoro-4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[2-[3-fluoro-4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate
• PubChem CID: 123871148
• Molecular Formula: C34H25FO6
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.16
• IUPAC Name: 2-[2-[2-[3-fluoro-4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC=COc1ccccc1C#Cc1ccc(C#Cc2ccccc2OC=COC(=O)C(=C)C)c(F)c1
• InChI: InChI=1S/C34H25FO6/c1-24(2)33(36)40-21-19-38-31-11-7-5-9-28(31)16-14-26-13-15-27(30(35)23-26)17-18-29-10-6-8-12-32(29)39-20-22-41-34(37)25(3)4/h5-13,15,19-23H,1,3H2,2,4H3
• InChIKey: MGWJZKVPGJUJKI-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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 2-[2-[2-[3-fluoro-4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate?

The IUPAC name of 2-[2-[2-[3-fluoro-4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate (CID 123871148) is 2-[2-[2-[3-fluoro-4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[2-[2-[3-fluoro-4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[2-[2-[3-fluoro-4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate is C=C(C)C(=O)OC=COc1ccccc1C#Cc1ccc(C#Cc2ccccc2OC=COC(=O)C(=C)C)c(F)c1.

What is the InChIKey of 2-[2-[2-[3-fluoro-4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate?

The InChIKey is MGWJZKVPGJUJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25FO6/c1-24(2)33(36)40-21-19-38-31-11-7-5-9-28(31)16-14-26-13-15-27(30(35)23-26)17-18-29-10-6-8-12-32(29)39-20-22-41-34(37)25(3)4/h5-13,15,19-23H,1,3H2,2,4H3.

What are the key properties of 2-[2-[2-[3-fluoro-4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate?

2-[2-[2-[3-fluoro-4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate has a molecular weight of 548.57 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[3-fluoro-4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate is sourced from PubChem (CID 123871148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).