(E)-3-[4-[difluoro-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenoxy]methyl]phenyl]prop-2-enoic acid

C22H20F6O4 — CID 89400836

About (E)-3-[4-[difluoro-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenoxy]methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[difluoro-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenoxy]methyl]phenyl]prop-2-enoic acid (PubChem CID 89400836) has the molecular formula C22H20F6O4 and a molecular weight of 462.39 g/mol. Its IUPAC name is (E)-3-[4-[difluoro-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenoxy]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[difluoro-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenoxy]methyl]phenyl]prop-2-enoic acid
• PubChem CID: 89400836
• Molecular Formula: C22H20F6O4
• Molecular Weight: 462.39 g/mol
• Exact Mass: 462.13
• IUPAC Name: (E)-3-[4-[difluoro-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenoxy]methyl]phenyl]prop-2-enoic acid
• SMILES: O=C(O)/C=C/c1ccc(C(F)(F)Oc2ccc(OCCCCCC(F)(F)F)cc2F)cc1
• InChI: InChI=1S/C22H20F6O4/c23-18-14-17(31-13-3-1-2-12-21(24,25)26)9-10-19(18)32-22(27,28)16-7-4-15(5-8-16)6-11-20(29)30/h4-11,14H,1-3,12-13H2,(H,29,30)/b11-6+
• InChIKey: BZOIVHMPKKLOOX-IZZDOVSWSA-N
• XLogP: 6.55
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.39
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[difluoro-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenoxy]methyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[difluoro-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenoxy]methyl]phenyl]prop-2-enoic acid (CID 89400836) is (E)-3-[4-[difluoro-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenoxy]methyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[difluoro-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenoxy]methyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[difluoro-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenoxy]methyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(C(F)(F)Oc2ccc(OCCCCCC(F)(F)F)cc2F)cc1.

What is the InChIKey of (E)-3-[4-[difluoro-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenoxy]methyl]phenyl]prop-2-enoic acid?

The InChIKey is BZOIVHMPKKLOOX-IZZDOVSWSA-N. The full InChI is InChI=1S/C22H20F6O4/c23-18-14-17(31-13-3-1-2-12-21(24,25)26)9-10-19(18)32-22(27,28)16-7-4-15(5-8-16)6-11-20(29)30/h4-11,14H,1-3,12-13H2,(H,29,30)/b11-6+.

What are the key properties of (E)-3-[4-[difluoro-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenoxy]methyl]phenyl]prop-2-enoic acid?

(E)-3-[4-[difluoro-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenoxy]methyl]phenyl]prop-2-enoic acid has a molecular weight of 462.39 g/mol, XLogP of 6.55, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[difluoro-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenoxy]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 89400836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).