2-[3-fluoro-2-(2-methoxyethoxy)-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate

C25H27FO7 — CID 123530280

About 2-[3-fluoro-2-(2-methoxyethoxy)-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate

2-[3-fluoro-2-(2-methoxyethoxy)-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 123530280) has the molecular formula C25H27FO7 and a molecular weight of 458.48 g/mol. Its IUPAC name is 2-[3-fluoro-2-(2-methoxyethoxy)-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[3-fluoro-2-(2-methoxyethoxy)-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 123530280
• Molecular Formula: C25H27FO7
• Molecular Weight: 458.48 g/mol
• Exact Mass: 458.17
• IUPAC Name: 2-[3-fluoro-2-(2-methoxyethoxy)-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOc1cc(-c2ccc(OC(=O)C(=C)C)cc2)cc(F)c1OCCOC
• InChI: InChI=1S/C25H27FO7/c1-16(2)24(27)32-13-12-30-22-15-19(14-21(26)23(22)31-11-10-29-5)18-6-8-20(9-7-18)33-25(28)17(3)4/h6-9,14-15H,1,3,10-13H2,2,4-5H3
• InChIKey: FELWCECHCZTIQX-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.48
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-2-(2-methoxyethoxy)-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[3-fluoro-2-(2-methoxyethoxy)-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate (CID 123530280) is 2-[3-fluoro-2-(2-methoxyethoxy)-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[3-fluoro-2-(2-methoxyethoxy)-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[3-fluoro-2-(2-methoxyethoxy)-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1cc(-c2ccc(OC(=O)C(=C)C)cc2)cc(F)c1OCCOC.

What is the InChIKey of 2-[3-fluoro-2-(2-methoxyethoxy)-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is FELWCECHCZTIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FO7/c1-16(2)24(27)32-13-12-30-22-15-19(14-21(26)23(22)31-11-10-29-5)18-6-8-20(9-7-18)33-25(28)17(3)4/h6-9,14-15H,1,3,10-13H2,2,4-5H3.

What are the key properties of 2-[3-fluoro-2-(2-methoxyethoxy)-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

2-[3-fluoro-2-(2-methoxyethoxy)-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 458.48 g/mol, XLogP of 4.50, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-2-(2-methoxyethoxy)-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 123530280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).