[4-[(E)-pent-3-enyl]phenyl] 4-[2-[2-fluoro-4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate

C35H33FO2 — CID 58698472

About [4-[(E)-pent-3-enyl]phenyl] 4-[2-[2-fluoro-4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate

[4-[(E)-pent-3-enyl]phenyl] 4-[2-[2-fluoro-4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate (PubChem CID 58698472) has the molecular formula C35H33FO2 and a molecular weight of 504.65 g/mol. Its IUPAC name is [4-[(E)-pent-3-enyl]phenyl] 4-[2-[2-fluoro-4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate.

Molecular Properties

• Compound Name: [4-[(E)-pent-3-enyl]phenyl] 4-[2-[2-fluoro-4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate
• PubChem CID: 58698472
• Molecular Formula: C35H33FO2
• Molecular Weight: 504.65 g/mol
• Exact Mass: 504.25
• IUPAC Name: [4-[(E)-pent-3-enyl]phenyl] 4-[2-[2-fluoro-4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate
• SMILES: C/C=C/CCc1ccc(OC(=O)c2ccc(C=Cc3ccc(C[C@H](C)c4ccccc4)cc3F)cc2)cc1
• InChI: InChI=1S/C35H33FO2/c1-3-4-6-9-27-16-22-33(23-17-27)38-35(37)32-20-13-28(14-21-32)12-18-31-19-15-29(25-34(31)36)24-26(2)30-10-7-5-8-11-30/h3-5,7-8,10-23,25-26H,6,9,24H2,1-2H3/b4-3+,18-12?/t26-/m0/s1
• InChIKey: OPBPKUKHHUIBLY-CWSVSVKGSA-N
• XLogP: 9.07
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.65
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-pent-3-enyl]phenyl] 4-[2-[2-fluoro-4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate?

The IUPAC name of [4-[(E)-pent-3-enyl]phenyl] 4-[2-[2-fluoro-4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate (CID 58698472) is [4-[(E)-pent-3-enyl]phenyl] 4-[2-[2-fluoro-4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate.

What is the SMILES notation for [4-[(E)-pent-3-enyl]phenyl] 4-[2-[2-fluoro-4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate?

The canonical SMILES for [4-[(E)-pent-3-enyl]phenyl] 4-[2-[2-fluoro-4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate is C/C=C/CCc1ccc(OC(=O)c2ccc(C=Cc3ccc(C[C@H](C)c4ccccc4)cc3F)cc2)cc1.

What is the InChIKey of [4-[(E)-pent-3-enyl]phenyl] 4-[2-[2-fluoro-4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate?

The InChIKey is OPBPKUKHHUIBLY-CWSVSVKGSA-N. The full InChI is InChI=1S/C35H33FO2/c1-3-4-6-9-27-16-22-33(23-17-27)38-35(37)32-20-13-28(14-21-32)12-18-31-19-15-29(25-34(31)36)24-26(2)30-10-7-5-8-11-30/h3-5,7-8,10-23,25-26H,6,9,24H2,1-2H3/b4-3+,18-12?/t26-/m0/s1.

What are the key properties of [4-[(E)-pent-3-enyl]phenyl] 4-[2-[2-fluoro-4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate?

[4-[(E)-pent-3-enyl]phenyl] 4-[2-[2-fluoro-4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate has a molecular weight of 504.65 g/mol, XLogP of 9.07, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-pent-3-enyl]phenyl] 4-[2-[2-fluoro-4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate is sourced from PubChem (CID 58698472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).