[2-fluoro-4-[3-fluoro-4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate

C21H18F2O3 — CID 139334672

About [2-fluoro-4-[3-fluoro-4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate

[2-fluoro-4-[3-fluoro-4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 139334672) has the molecular formula C21H18F2O3 and a molecular weight of 356.37 g/mol. Its IUPAC name is [2-fluoro-4-[3-fluoro-4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-fluoro-4-[3-fluoro-4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 139334672
• Molecular Formula: C21H18F2O3
• Molecular Weight: 356.37 g/mol
• Exact Mass: 356.12
• IUPAC Name: [2-fluoro-4-[3-fluoro-4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=C)Oc1ccc(-c2ccc(OC(=O)C(=C)C)c(F)c2)cc1F
• InChI: InChI=1S/C21H18F2O3/c1-12(2)14(5)25-19-8-6-15(10-17(19)22)16-7-9-20(18(23)11-16)26-21(24)13(3)4/h6-11H,1,3,5H2,2,4H3
• InChIKey: ZVTFZUPBETVNLJ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	356.37
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[3-fluoro-4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [2-fluoro-4-[3-fluoro-4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate (CID 139334672) is [2-fluoro-4-[3-fluoro-4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [2-fluoro-4-[3-fluoro-4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate?

The canonical SMILES for [2-fluoro-4-[3-fluoro-4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=C)Oc1ccc(-c2ccc(OC(=O)C(=C)C)c(F)c2)cc1F.

What is the InChIKey of [2-fluoro-4-[3-fluoro-4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate?

The InChIKey is ZVTFZUPBETVNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2O3/c1-12(2)14(5)25-19-8-6-15(10-17(19)22)16-7-9-20(18(23)11-16)26-21(24)13(3)4/h6-11H,1,3,5H2,2,4H3.

What are the key properties of [2-fluoro-4-[3-fluoro-4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate?

[2-fluoro-4-[3-fluoro-4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 356.37 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-4-[3-fluoro-4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 139334672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).