2-[4-[2-[3-fluoro-4-[2-[3-(2-prop-2-enoyloxyethenoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethenyl prop-2-enoate

C32H25FO6 — CID 123199752

About 2-[4-[2-[3-fluoro-4-[2-[3-(2-prop-2-enoyloxyethenoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethenyl prop-2-enoate

2-[4-[2-[3-fluoro-4-[2-[3-(2-prop-2-enoyloxyethenoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethenyl prop-2-enoate (PubChem CID 123199752) has the molecular formula C32H25FO6 and a molecular weight of 524.54 g/mol. Its IUPAC name is 2-[4-[2-[3-fluoro-4-[2-[3-(2-prop-2-enoyloxyethenoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethenyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[2-[3-fluoro-4-[2-[3-(2-prop-2-enoyloxyethenoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethenyl prop-2-enoate
• PubChem CID: 123199752
• Molecular Formula: C32H25FO6
• Molecular Weight: 524.54 g/mol
• Exact Mass: 524.16
• IUPAC Name: 2-[4-[2-[3-fluoro-4-[2-[3-(2-prop-2-enoyloxyethenoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethenyl prop-2-enoate
• SMILES: C=CC(=O)OC=COc1ccc(C=Cc2ccc(C=Cc3cccc(OC=COC(=O)C=C)c3)c(F)c2)cc1
• InChI: InChI=1S/C32H25FO6/c1-3-31(34)38-20-18-36-28-16-12-24(13-17-28)8-9-26-11-15-27(30(33)23-26)14-10-25-6-5-7-29(22-25)37-19-21-39-32(35)4-2/h3-23H,1-2H2
• InChIKey: LKISHEQCCOTPBA-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.54
LogP ≤ 5	7.32
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': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-fluoro-4-[2-[3-(2-prop-2-enoyloxyethenoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethenyl prop-2-enoate?

The IUPAC name of 2-[4-[2-[3-fluoro-4-[2-[3-(2-prop-2-enoyloxyethenoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethenyl prop-2-enoate (CID 123199752) is 2-[4-[2-[3-fluoro-4-[2-[3-(2-prop-2-enoyloxyethenoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethenyl prop-2-enoate.

What is the SMILES notation for 2-[4-[2-[3-fluoro-4-[2-[3-(2-prop-2-enoyloxyethenoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethenyl prop-2-enoate?

The canonical SMILES for 2-[4-[2-[3-fluoro-4-[2-[3-(2-prop-2-enoyloxyethenoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethenyl prop-2-enoate is C=CC(=O)OC=COc1ccc(C=Cc2ccc(C=Cc3cccc(OC=COC(=O)C=C)c3)c(F)c2)cc1.

What is the InChIKey of 2-[4-[2-[3-fluoro-4-[2-[3-(2-prop-2-enoyloxyethenoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethenyl prop-2-enoate?

The InChIKey is LKISHEQCCOTPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FO6/c1-3-31(34)38-20-18-36-28-16-12-24(13-17-28)8-9-26-11-15-27(30(33)23-26)14-10-25-6-5-7-29(22-25)37-19-21-39-32(35)4-2/h3-23H,1-2H2.

What are the key properties of 2-[4-[2-[3-fluoro-4-[2-[3-(2-prop-2-enoyloxyethenoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethenyl prop-2-enoate?

2-[4-[2-[3-fluoro-4-[2-[3-(2-prop-2-enoyloxyethenoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethenyl prop-2-enoate has a molecular weight of 524.54 g/mol, XLogP of 7.32, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3-fluoro-4-[2-[3-(2-prop-2-enoyloxyethenoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethenyl prop-2-enoate is sourced from PubChem (CID 123199752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).