2,3-difluoro-1-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]-4-(4-methoxyphenyl)benzene

C28H25F3O2 — CID 143909649

About 2,3-difluoro-1-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]-4-(4-methoxyphenyl)benzene

2,3-difluoro-1-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]-4-(4-methoxyphenyl)benzene (PubChem CID 143909649) has the molecular formula C28H25F3O2 and a molecular weight of 450.50 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]-4-(4-methoxyphenyl)benzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]-4-(4-methoxyphenyl)benzene
• PubChem CID: 143909649
• Molecular Formula: C28H25F3O2
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.18
• IUPAC Name: 2,3-difluoro-1-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]-4-(4-methoxyphenyl)benzene
• SMILES: C=C(/C=C(/F)C(=C)OC)CCc1ccc(-c2ccc(-c3ccc(OC)cc3)c(F)c2F)cc1
• InChI: InChI=1S/C28H25F3O2/c1-18(17-26(29)19(2)32-3)5-6-20-7-9-21(10-8-20)24-15-16-25(28(31)27(24)30)22-11-13-23(33-4)14-12-22/h7-17H,1-2,5-6H2,3-4H3/b26-17+
• InChIKey: DBCHXKGYHCZKCY-YZSQISJMSA-N
• XLogP: 7.81
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.50
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]-4-(4-methoxyphenyl)benzene?

The IUPAC name of 2,3-difluoro-1-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]-4-(4-methoxyphenyl)benzene (CID 143909649) is 2,3-difluoro-1-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]-4-(4-methoxyphenyl)benzene.

What is the SMILES notation for 2,3-difluoro-1-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]-4-(4-methoxyphenyl)benzene?

The canonical SMILES for 2,3-difluoro-1-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]-4-(4-methoxyphenyl)benzene is C=C(/C=C(/F)C(=C)OC)CCc1ccc(-c2ccc(-c3ccc(OC)cc3)c(F)c2F)cc1.

What is the InChIKey of 2,3-difluoro-1-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]-4-(4-methoxyphenyl)benzene?

The InChIKey is DBCHXKGYHCZKCY-YZSQISJMSA-N. The full InChI is InChI=1S/C28H25F3O2/c1-18(17-26(29)19(2)32-3)5-6-20-7-9-21(10-8-20)24-15-16-25(28(31)27(24)30)22-11-13-23(33-4)14-12-22/h7-17H,1-2,5-6H2,3-4H3/b26-17+.

What are the key properties of 2,3-difluoro-1-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]-4-(4-methoxyphenyl)benzene?

2,3-difluoro-1-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]-4-(4-methoxyphenyl)benzene has a molecular weight of 450.50 g/mol, XLogP of 7.81, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-1-[4-[(4E)-5-fluoro-6-methoxy-3-methylidenehepta-4,6-dienyl]phenyl]-4-(4-methoxyphenyl)benzene is sourced from PubChem (CID 143909649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).