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

C27H22F2O5 — CID 168727554

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

[4-[3-fluoro-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate (PubChem CID 168727554) has the molecular formula C27H22F2O5 and a molecular weight of 464.46 g/mol. Its IUPAC name is [4-[3-fluoro-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[3-fluoro-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate
• PubChem CID: 168727554
• Molecular Formula: C27H22F2O5
• Molecular Weight: 464.46 g/mol
• Exact Mass: 464.14
• IUPAC Name: [4-[3-fluoro-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)c(F)c3)c(F)c2)c(OC)c1
• InChI: InChI=1S/C27H22F2O5/c1-15(2)26(30)33-19-8-10-21(25(14-19)32-5)18-6-9-20(22(28)12-18)17-7-11-24(23(29)13-17)34-27(31)16(3)4/h6-14H,1,3H2,2,4-5H3
• InChIKey: KIYKPQBLUGHYHA-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.46
LogP ≤ 5	6.27
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-[3-fluoro-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[3-fluoro-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate (CID 168727554) is [4-[3-fluoro-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate.

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

The canonical SMILES for [4-[3-fluoro-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)c(F)c3)c(F)c2)c(OC)c1.

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

The InChIKey is KIYKPQBLUGHYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2O5/c1-15(2)26(30)33-19-8-10-21(25(14-19)32-5)18-6-9-20(22(28)12-18)17-7-11-24(23(29)13-17)34-27(31)16(3)4/h6-14H,1,3H2,2,4-5H3.

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

[4-[3-fluoro-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate has a molecular weight of 464.46 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-fluoro-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 168727554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).