1-[(E)-2-[4-[4-(ethoxymethyl)-2-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene

C30H25F3O2 — CID 89124833

About 1-[(E)-2-[4-[4-(ethoxymethyl)-2-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene

1-[(E)-2-[4-[4-(ethoxymethyl)-2-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene (PubChem CID 89124833) has the molecular formula C30H25F3O2 and a molecular weight of 474.52 g/mol. Its IUPAC name is 1-[(E)-2-[4-[4-(ethoxymethyl)-2-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene.

Molecular Properties

• Compound Name: 1-[(E)-2-[4-[4-(ethoxymethyl)-2-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene
• PubChem CID: 89124833
• Molecular Formula: C30H25F3O2
• Molecular Weight: 474.52 g/mol
• Exact Mass: 474.18
• IUPAC Name: 1-[(E)-2-[4-[4-(ethoxymethyl)-2-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene
• SMILES: CCOCc1ccc(-c2ccc(/C=C/c3ccc(-c4ccc(OC)cc4)c(F)c3F)cc2)c(F)c1
• InChI: InChI=1S/C30H25F3O2/c1-3-35-19-21-7-16-26(28(31)18-21)22-8-4-20(5-9-22)6-10-24-13-17-27(30(33)29(24)32)23-11-14-25(34-2)15-12-23/h4-18H,3,19H2,1-2H3/b10-6+
• InChIKey: BXWGONDSHNSHLJ-UXBLZVDNSA-N
• XLogP: 8.15
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.52
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[4-[4-(ethoxymethyl)-2-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene?

The IUPAC name of 1-[(E)-2-[4-[4-(ethoxymethyl)-2-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene (CID 89124833) is 1-[(E)-2-[4-[4-(ethoxymethyl)-2-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene.

What is the SMILES notation for 1-[(E)-2-[4-[4-(ethoxymethyl)-2-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene?

The canonical SMILES for 1-[(E)-2-[4-[4-(ethoxymethyl)-2-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene is CCOCc1ccc(-c2ccc(/C=C/c3ccc(-c4ccc(OC)cc4)c(F)c3F)cc2)c(F)c1.

What is the InChIKey of 1-[(E)-2-[4-[4-(ethoxymethyl)-2-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene?

The InChIKey is BXWGONDSHNSHLJ-UXBLZVDNSA-N. The full InChI is InChI=1S/C30H25F3O2/c1-3-35-19-21-7-16-26(28(31)18-21)22-8-4-20(5-9-22)6-10-24-13-17-27(30(33)29(24)32)23-11-14-25(34-2)15-12-23/h4-18H,3,19H2,1-2H3/b10-6+.

What are the key properties of 1-[(E)-2-[4-[4-(ethoxymethyl)-2-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene?

1-[(E)-2-[4-[4-(ethoxymethyl)-2-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene has a molecular weight of 474.52 g/mol, XLogP of 8.15, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-2-[4-[4-(ethoxymethyl)-2-fluorophenyl]phenyl]ethenyl]-2,3-difluoro-4-(4-methoxyphenyl)benzene is sourced from PubChem (CID 89124833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).