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

C21H19FO3 — CID 145261223

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

[2-fluoro-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 145261223) has the molecular formula C21H19FO3 and a molecular weight of 338.38 g/mol. Its IUPAC name is [2-fluoro-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-fluoro-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 145261223
• Molecular Formula: C21H19FO3
• Molecular Weight: 338.38 g/mol
• Exact Mass: 338.13
• IUPAC Name: [2-fluoro-4-[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)cc1
• InChI: InChI=1S/C21H19FO3/c1-13(2)15(5)24-18-9-6-16(7-10-18)17-8-11-20(19(22)12-17)25-21(23)14(3)4/h6-12H,1,3,5H2,2,4H3
• InChIKey: NPOYMPQGBPVMRQ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	338.38
LogP ≤ 5	5.44
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-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [2-fluoro-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate (CID 145261223) is [2-fluoro-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate.

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

The canonical SMILES for [2-fluoro-4-[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)cc1.

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

The InChIKey is NPOYMPQGBPVMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FO3/c1-13(2)15(5)24-18-9-6-16(7-10-18)17-8-11-20(19(22)12-17)25-21(23)14(3)4/h6-12H,1,3,5H2,2,4H3.

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

[2-fluoro-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 338.38 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 145261223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).