4-[(E)-2-[4-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]ethenyl]-2-fluoro-1-methoxybenzene

C28H23F3O — CID 143909082

About 4-[(E)-2-[4-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]ethenyl]-2-fluoro-1-methoxybenzene

4-[(E)-2-[4-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]ethenyl]-2-fluoro-1-methoxybenzene (PubChem CID 143909082) has the molecular formula C28H23F3O and a molecular weight of 432.49 g/mol. Its IUPAC name is 4-[(E)-2-[4-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]ethenyl]-2-fluoro-1-methoxybenzene.

Molecular Properties

• Compound Name: 4-[(E)-2-[4-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]ethenyl]-2-fluoro-1-methoxybenzene
• PubChem CID: 143909082
• Molecular Formula: C28H23F3O
• Molecular Weight: 432.49 g/mol
• Exact Mass: 432.17
• IUPAC Name: 4-[(E)-2-[4-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]ethenyl]-2-fluoro-1-methoxybenzene
• SMILES: COc1ccc(/C=C/c2ccc(C3=CC=C(c4ccc(C)cc4)C(F)C3F)cc2)cc1F
• InChI: InChI=1S/C28H23F3O/c1-18-3-10-21(11-4-18)23-14-15-24(28(31)27(23)30)22-12-7-19(8-13-22)5-6-20-9-16-26(32-2)25(29)17-20/h3-17,27-28H,1-2H3/b6-5+
• InChIKey: JXELBJILNGBBEN-AATRIKPKSA-N
• XLogP: 7.47
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.49
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]ethenyl]-2-fluoro-1-methoxybenzene?

The IUPAC name of 4-[(E)-2-[4-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]ethenyl]-2-fluoro-1-methoxybenzene (CID 143909082) is 4-[(E)-2-[4-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]ethenyl]-2-fluoro-1-methoxybenzene.

What is the SMILES notation for 4-[(E)-2-[4-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]ethenyl]-2-fluoro-1-methoxybenzene?

The canonical SMILES for 4-[(E)-2-[4-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]ethenyl]-2-fluoro-1-methoxybenzene is COc1ccc(/C=C/c2ccc(C3=CC=C(c4ccc(C)cc4)C(F)C3F)cc2)cc1F.

What is the InChIKey of 4-[(E)-2-[4-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]ethenyl]-2-fluoro-1-methoxybenzene?

The InChIKey is JXELBJILNGBBEN-AATRIKPKSA-N. The full InChI is InChI=1S/C28H23F3O/c1-18-3-10-21(11-4-18)23-14-15-24(28(31)27(23)30)22-12-7-19(8-13-22)5-6-20-9-16-26(32-2)25(29)17-20/h3-17,27-28H,1-2H3/b6-5+.

What are the key properties of 4-[(E)-2-[4-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]ethenyl]-2-fluoro-1-methoxybenzene?

4-[(E)-2-[4-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]ethenyl]-2-fluoro-1-methoxybenzene has a molecular weight of 432.49 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[4-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]ethenyl]-2-fluoro-1-methoxybenzene is sourced from PubChem (CID 143909082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).