1-[(1E,4Z,8Z)-8,9-difluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-(4-methylphenyl)benzene

C28H24F4O — CID 143909492

About 1-[(1E,4Z,8Z)-8,9-difluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-(4-methylphenyl)benzene

1-[(1E,4Z,8Z)-8,9-difluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-(4-methylphenyl)benzene (PubChem CID 143909492) has the molecular formula C28H24F4O and a molecular weight of 452.49 g/mol. Its IUPAC name is 1-[(1E,4Z,8Z)-8,9-difluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-(4-methylphenyl)benzene.

Molecular Properties

• Compound Name: 1-[(1E,4Z,8Z)-8,9-difluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
• PubChem CID: 143909492
• Molecular Formula: C28H24F4O
• Molecular Weight: 452.49 g/mol
• Exact Mass: 452.18
• IUPAC Name: 1-[(1E,4Z,8Z)-8,9-difluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
• SMILES: C=C(/C=C/C(=C)C(=C)/C(F)=C(\F)C(=C)OC)/C=C/c1ccc(-c2ccc(C)cc2)c(F)c1F
• InChI: InChI=1S/C28H24F4O/c1-17(7-11-19(3)20(4)25(29)26(30)21(5)33-6)10-14-23-15-16-24(28(32)27(23)31)22-12-8-18(2)9-13-22/h7-16H,1,3-5H2,2,6H3/b11-7-,14-10+,26-25-
• InChIKey: FDKCUTZMXNJUHC-BQWAWYBBSA-N
• XLogP: 8.49
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.49
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 1-[(1E,4Z,8Z)-8,9-difluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-(4-methylphenyl)benzene?

The IUPAC name of 1-[(1E,4Z,8Z)-8,9-difluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-(4-methylphenyl)benzene (CID 143909492) is 1-[(1E,4Z,8Z)-8,9-difluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-(4-methylphenyl)benzene.

What is the SMILES notation for 1-[(1E,4Z,8Z)-8,9-difluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-(4-methylphenyl)benzene?

The canonical SMILES for 1-[(1E,4Z,8Z)-8,9-difluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-(4-methylphenyl)benzene is C=C(/C=C/C(=C)C(=C)/C(F)=C(\F)C(=C)OC)/C=C/c1ccc(-c2ccc(C)cc2)c(F)c1F.

What is the InChIKey of 1-[(1E,4Z,8Z)-8,9-difluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-(4-methylphenyl)benzene?

The InChIKey is FDKCUTZMXNJUHC-BQWAWYBBSA-N. The full InChI is InChI=1S/C28H24F4O/c1-17(7-11-19(3)20(4)25(29)26(30)21(5)33-6)10-14-23-15-16-24(28(32)27(23)31)22-12-8-18(2)9-13-22/h7-16H,1,3-5H2,2,6H3/b11-7-,14-10+,26-25-.

What are the key properties of 1-[(1E,4Z,8Z)-8,9-difluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-(4-methylphenyl)benzene?

1-[(1E,4Z,8Z)-8,9-difluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-(4-methylphenyl)benzene has a molecular weight of 452.49 g/mol, XLogP of 8.49, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1E,4Z,8Z)-8,9-difluoro-10-methoxy-3,6,7-trimethylideneundeca-1,4,8,10-tetraenyl]-2,3-difluoro-4-(4-methylphenyl)benzene is sourced from PubChem (CID 143909492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).