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

C27H22F2O4 — CID 168727534

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

[4-[3-fluoro-4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methylphenyl] 2-methylprop-2-enoate (PubChem CID 168727534) has the molecular formula C27H22F2O4 and a molecular weight of 448.47 g/mol. Its IUPAC name is [4-[3-fluoro-4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methylphenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[3-fluoro-4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methylphenyl] 2-methylprop-2-enoate
• PubChem CID: 168727534
• Molecular Formula: C27H22F2O4
• Molecular Weight: 448.47 g/mol
• Exact Mass: 448.15
• IUPAC Name: [4-[3-fluoro-4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methylphenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)cc3F)c(F)c2)c(C)c1
• InChI: InChI=1S/C27H22F2O4/c1-15(2)26(30)32-19-7-10-21(17(5)12-19)18-6-9-22(24(28)13-18)23-11-8-20(14-25(23)29)33-27(31)16(3)4/h6-14H,1,3H2,2,4-5H3
• InChIKey: SSKMWJRYXPUWMP-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.47
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of [4-[3-fluoro-4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methylphenyl] 2-methylprop-2-enoate (CID 168727534) is [4-[3-fluoro-4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methylphenyl] 2-methylprop-2-enoate.

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

The canonical SMILES for [4-[3-fluoro-4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methylphenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)cc3F)c(F)c2)c(C)c1.

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

The InChIKey is SSKMWJRYXPUWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2O4/c1-15(2)26(30)32-19-7-10-21(17(5)12-19)18-6-9-22(24(28)13-18)23-11-8-20(14-25(23)29)33-27(31)16(3)4/h6-14H,1,3H2,2,4-5H3.

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

[4-[3-fluoro-4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methylphenyl] 2-methylprop-2-enoate has a molecular weight of 448.47 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-fluoro-4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methylphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 168727534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).