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

C30H27FO5 — CID 170075417

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

[4-[3-fluoro-4-[4-(2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 170075417) has the molecular formula C30H27FO5 and a molecular weight of 486.54 g/mol. Its IUPAC name is [4-[3-fluoro-4-[4-(2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[3-fluoro-4-[4-(2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 170075417
• Molecular Formula: C30H27FO5
• Molecular Weight: 486.54 g/mol
• Exact Mass: 486.18
• IUPAC Name: [4-[3-fluoro-4-[4-(2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)COc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)cc3)cc2F)cc1OC(=O)C(=C)C
• InChI: InChI=1S/C30H27FO5/c1-18(2)17-34-27-14-10-23(16-28(27)36-30(33)20(5)6)25-13-9-22(15-26(25)31)21-7-11-24(12-8-21)35-29(32)19(3)4/h7-16H,1,3,5,17H2,2,4,6H3
• InChIKey: ZGUFSRBJWDBJDK-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.54
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of [4-[3-fluoro-4-[4-(2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate (CID 170075417) is [4-[3-fluoro-4-[4-(2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate.

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

The canonical SMILES for [4-[3-fluoro-4-[4-(2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)COc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)cc3)cc2F)cc1OC(=O)C(=C)C.

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

The InChIKey is ZGUFSRBJWDBJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FO5/c1-18(2)17-34-27-14-10-23(16-28(27)36-30(33)20(5)6)25-13-9-22(15-26(25)31)21-7-11-24(12-8-21)35-29(32)19(3)4/h7-16H,1,3,5,17H2,2,4,6H3.

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

[4-[3-fluoro-4-[4-(2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 486.54 g/mol, XLogP of 7.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-fluoro-4-[4-(2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 170075417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).