[4-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate

C37H34F2O5 — CID 155219909

About [4-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate

[4-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 155219909) has the molecular formula C37H34F2O5 and a molecular weight of 596.67 g/mol. Its IUPAC name is [4-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 155219909
• Molecular Formula: C37H34F2O5
• Molecular Weight: 596.67 g/mol
• Exact Mass: 596.24
• IUPAC Name: [4-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(-c2ccc(OC(C)(C)c3c(C)cc(-c4ccc(OC(=O)C(=C)C)cc4F)cc3C)cc2F)cc1
• InChI: InChI=1S/C37H34F2O5/c1-21(2)35(40)42-27-11-9-25(10-12-27)30-16-14-29(20-33(30)39)44-37(7,8)34-23(5)17-26(18-24(34)6)31-15-13-28(19-32(31)38)43-36(41)22(3)4/h9-20H,1,3H2,2,4-8H3
• InChIKey: YLDQUTWTLJVJNM-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.67
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate (CID 155219909) is [4-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(OC(C)(C)c3c(C)cc(-c4ccc(OC(=O)C(=C)C)cc4F)cc3C)cc2F)cc1.

What is the InChIKey of [4-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate?

The InChIKey is YLDQUTWTLJVJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F2O5/c1-21(2)35(40)42-27-11-9-25(10-12-27)30-16-14-29(20-33(30)39)44-37(7,8)34-23(5)17-26(18-24(34)6)31-15-13-28(19-32(31)38)43-36(41)22(3)4/h9-20H,1,3H2,2,4-8H3.

What are the key properties of [4-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate?

[4-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 596.67 g/mol, XLogP of 9.19, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 155219909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).