[2-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-(2-methylprop-2-enoxy)propyl] 2-methylprop-2-enoate

C27H29FO6 — CID 167020426

About [2-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-(2-methylprop-2-enoxy)propyl] 2-methylprop-2-enoate

[2-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-(2-methylprop-2-enoxy)propyl] 2-methylprop-2-enoate (PubChem CID 167020426) has the molecular formula C27H29FO6 and a molecular weight of 468.52 g/mol. Its IUPAC name is [2-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-(2-methylprop-2-enoxy)propyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-(2-methylprop-2-enoxy)propyl] 2-methylprop-2-enoate
• PubChem CID: 167020426
• Molecular Formula: C27H29FO6
• Molecular Weight: 468.52 g/mol
• Exact Mass: 468.19
• IUPAC Name: [2-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-(2-methylprop-2-enoxy)propyl] 2-methylprop-2-enoate
• SMILES: C=C(C)COCC(COC(=O)C(=C)C)Oc1ccc(-c2ccc(OC(=O)C(=C)C)c(F)c2)cc1
• InChI: InChI=1S/C27H29FO6/c1-17(2)14-31-15-23(16-32-26(29)18(3)4)33-22-10-7-20(8-11-22)21-9-12-25(24(28)13-21)34-27(30)19(5)6/h7-13,23H,1,3,5,14-16H2,2,4,6H3
• InChIKey: JQQJBLZXQAMMIN-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.52
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-(2-methylprop-2-enoxy)propyl] 2-methylprop-2-enoate?

The IUPAC name of [2-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-(2-methylprop-2-enoxy)propyl] 2-methylprop-2-enoate (CID 167020426) is [2-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-(2-methylprop-2-enoxy)propyl] 2-methylprop-2-enoate.

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

The canonical SMILES for [2-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-(2-methylprop-2-enoxy)propyl] 2-methylprop-2-enoate is C=C(C)COCC(COC(=O)C(=C)C)Oc1ccc(-c2ccc(OC(=O)C(=C)C)c(F)c2)cc1.

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

The InChIKey is JQQJBLZXQAMMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FO6/c1-17(2)14-31-15-23(16-32-26(29)18(3)4)33-22-10-7-20(8-11-22)21-9-12-25(24(28)13-21)34-27(30)19(5)6/h7-13,23H,1,3,5,14-16H2,2,4,6H3.

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

[2-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-(2-methylprop-2-enoxy)propyl] 2-methylprop-2-enoate has a molecular weight of 468.52 g/mol, XLogP of 5.43, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-(2-methylprop-2-enoxy)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 167020426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).