2,3-difluoro-1-[(4Z,8E)-8-fluoro-10-methoxy-3,6,7-trimethylideneundeca-4,8,10-trienyl]-4-(4-methylcyclohexyl)benzene

C28H33F3O — CID 143909410

About 2,3-difluoro-1-[(4Z,8E)-8-fluoro-10-methoxy-3,6,7-trimethylideneundeca-4,8,10-trienyl]-4-(4-methylcyclohexyl)benzene

2,3-difluoro-1-[(4Z,8E)-8-fluoro-10-methoxy-3,6,7-trimethylideneundeca-4,8,10-trienyl]-4-(4-methylcyclohexyl)benzene (PubChem CID 143909410) has the molecular formula C28H33F3O and a molecular weight of 442.57 g/mol. Its IUPAC name is 2,3-difluoro-1-[(4Z,8E)-8-fluoro-10-methoxy-3,6,7-trimethylideneundeca-4,8,10-trienyl]-4-(4-methylcyclohexyl)benzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-[(4Z,8E)-8-fluoro-10-methoxy-3,6,7-trimethylideneundeca-4,8,10-trienyl]-4-(4-methylcyclohexyl)benzene
• PubChem CID: 143909410
• Molecular Formula: C28H33F3O
• Molecular Weight: 442.57 g/mol
• Exact Mass: 442.25
• IUPAC Name: 2,3-difluoro-1-[(4Z,8E)-8-fluoro-10-methoxy-3,6,7-trimethylideneundeca-4,8,10-trienyl]-4-(4-methylcyclohexyl)benzene
• SMILES: C=C(/C=C\C(=C)C(=C)/C(F)=C/C(=C)OC)CCc1ccc(C2CCC(C)CC2)c(F)c1F
• InChI: InChI=1S/C28H33F3O/c1-18(7-11-20(3)22(5)26(29)17-21(4)32-6)10-14-24-15-16-25(28(31)27(24)30)23-12-8-19(2)9-13-23/h7,11,15-17,19,23H,1,3-5,8-10,12-14H2,2,6H3/b11-7-,26-17+
• InChIKey: CYKSHPGPFUFEGV-BROCPHIHSA-N
• XLogP: 8.43
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.57
LogP ≤ 5	8.43
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 2,3-difluoro-1-[(4Z,8E)-8-fluoro-10-methoxy-3,6,7-trimethylideneundeca-4,8,10-trienyl]-4-(4-methylcyclohexyl)benzene?

The IUPAC name of 2,3-difluoro-1-[(4Z,8E)-8-fluoro-10-methoxy-3,6,7-trimethylideneundeca-4,8,10-trienyl]-4-(4-methylcyclohexyl)benzene (CID 143909410) is 2,3-difluoro-1-[(4Z,8E)-8-fluoro-10-methoxy-3,6,7-trimethylideneundeca-4,8,10-trienyl]-4-(4-methylcyclohexyl)benzene.

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

The canonical SMILES for 2,3-difluoro-1-[(4Z,8E)-8-fluoro-10-methoxy-3,6,7-trimethylideneundeca-4,8,10-trienyl]-4-(4-methylcyclohexyl)benzene is C=C(/C=C\C(=C)C(=C)/C(F)=C/C(=C)OC)CCc1ccc(C2CCC(C)CC2)c(F)c1F.

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

The InChIKey is CYKSHPGPFUFEGV-BROCPHIHSA-N. The full InChI is InChI=1S/C28H33F3O/c1-18(7-11-20(3)22(5)26(29)17-21(4)32-6)10-14-24-15-16-25(28(31)27(24)30)23-12-8-19(2)9-13-23/h7,11,15-17,19,23H,1,3-5,8-10,12-14H2,2,6H3/b11-7-,26-17+.

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

2,3-difluoro-1-[(4Z,8E)-8-fluoro-10-methoxy-3,6,7-trimethylideneundeca-4,8,10-trienyl]-4-(4-methylcyclohexyl)benzene has a molecular weight of 442.57 g/mol, XLogP of 8.43, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-1-[(4Z,8E)-8-fluoro-10-methoxy-3,6,7-trimethylideneundeca-4,8,10-trienyl]-4-(4-methylcyclohexyl)benzene is sourced from PubChem (CID 143909410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).