[4-[3,4-bis[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]phenyl]-3-fluorophenyl] 2-methylprop-2-enoate

C28H33FO8 — CID 126552104

About [4-[3,4-bis[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]phenyl]-3-fluorophenyl] 2-methylprop-2-enoate

[4-[3,4-bis[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]phenyl]-3-fluorophenyl] 2-methylprop-2-enoate (PubChem CID 126552104) has the molecular formula C28H33FO8 and a molecular weight of 516.56 g/mol. Its IUPAC name is [4-[3,4-bis[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]phenyl]-3-fluorophenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[3,4-bis[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]phenyl]-3-fluorophenyl] 2-methylprop-2-enoate
• PubChem CID: 126552104
• Molecular Formula: C28H33FO8
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.22
• IUPAC Name: [4-[3,4-bis[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]phenyl]-3-fluorophenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(-c2ccc(OCCOC(O)C(=C)C)c(OCCOC(O)C(=C)C)c2)c(F)c1
• InChI: InChI=1S/C28H33FO8/c1-17(2)26(30)35-13-11-33-24-10-7-20(15-25(24)34-12-14-36-27(31)18(3)4)22-9-8-21(16-23(22)29)37-28(32)19(5)6/h7-10,15-16,26-27,30-31H,1,3,5,11-14H2,2,4,6H3
• InChIKey: OANHTUACQBBAQM-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 [4-[3,4-bis[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]phenyl]-3-fluorophenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[3,4-bis[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]phenyl]-3-fluorophenyl] 2-methylprop-2-enoate (CID 126552104) is [4-[3,4-bis[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]phenyl]-3-fluorophenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[3,4-bis[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]phenyl]-3-fluorophenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[3,4-bis[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]phenyl]-3-fluorophenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(OCCOC(O)C(=C)C)c(OCCOC(O)C(=C)C)c2)c(F)c1.

What is the InChIKey of [4-[3,4-bis[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]phenyl]-3-fluorophenyl] 2-methylprop-2-enoate?

The InChIKey is OANHTUACQBBAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FO8/c1-17(2)26(30)35-13-11-33-24-10-7-20(15-25(24)34-12-14-36-27(31)18(3)4)22-9-8-21(16-23(22)29)37-28(32)19(5)6/h7-10,15-16,26-27,30-31H,1,3,5,11-14H2,2,4,6H3.

What are the key properties of [4-[3,4-bis[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]phenyl]-3-fluorophenyl] 2-methylprop-2-enoate?

[4-[3,4-bis[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]phenyl]-3-fluorophenyl] 2-methylprop-2-enoate has a molecular weight of 516.56 g/mol, XLogP of 4.55, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3,4-bis[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]phenyl]-3-fluorophenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 126552104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).