2-[2,3-difluoro-4-[(4Z,8E)-9-fluoro-10-methoxy-3,6,7-trimethylideneundeca-4,8,10-trienyl]phenyl]-5-methylpyrimidine

C26H25F3N2O — CID 143908883

About 2-[2,3-difluoro-4-[(4Z,8E)-9-fluoro-10-methoxy-3,6,7-trimethylideneundeca-4,8,10-trienyl]phenyl]-5-methylpyrimidine

2-[2,3-difluoro-4-[(4Z,8E)-9-fluoro-10-methoxy-3,6,7-trimethylideneundeca-4,8,10-trienyl]phenyl]-5-methylpyrimidine (PubChem CID 143908883) has the molecular formula C26H25F3N2O and a molecular weight of 438.49 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-[(4Z,8E)-9-fluoro-10-methoxy-3,6,7-trimethylideneundeca-4,8,10-trienyl]phenyl]-5-methylpyrimidine.

Molecular Properties

• Compound Name: 2-[2,3-difluoro-4-[(4Z,8E)-9-fluoro-10-methoxy-3,6,7-trimethylideneundeca-4,8,10-trienyl]phenyl]-5-methylpyrimidine
• PubChem CID: 143908883
• Molecular Formula: C26H25F3N2O
• Molecular Weight: 438.49 g/mol
• Exact Mass: 438.19
• IUPAC Name: 2-[2,3-difluoro-4-[(4Z,8E)-9-fluoro-10-methoxy-3,6,7-trimethylideneundeca-4,8,10-trienyl]phenyl]-5-methylpyrimidine
• SMILES: C=C(/C=C\C(=C)C(=C)/C=C(\F)C(=C)OC)CCc1ccc(-c2ncc(C)cn2)c(F)c1F
• InChI: InChI=1S/C26H25F3N2O/c1-16(7-9-18(3)19(4)13-23(27)20(5)32-6)8-10-21-11-12-22(25(29)24(21)28)26-30-14-17(2)15-31-26/h7,9,11-15H,1,3-5,8,10H2,2,6H3/b9-7-,23-13+
• InChIKey: MRVFWPWECJFATI-MPJJLERJSA-N
• XLogP: 6.90
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.49
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[2,3-difluoro-4-[(4Z,8E)-9-fluoro-10-methoxy-3,6,7-trimethylideneundeca-4,8,10-trienyl]phenyl]-5-methylpyrimidine?

The IUPAC name of 2-[2,3-difluoro-4-[(4Z,8E)-9-fluoro-10-methoxy-3,6,7-trimethylideneundeca-4,8,10-trienyl]phenyl]-5-methylpyrimidine (CID 143908883) is 2-[2,3-difluoro-4-[(4Z,8E)-9-fluoro-10-methoxy-3,6,7-trimethylideneundeca-4,8,10-trienyl]phenyl]-5-methylpyrimidine.

What is the SMILES notation for 2-[2,3-difluoro-4-[(4Z,8E)-9-fluoro-10-methoxy-3,6,7-trimethylideneundeca-4,8,10-trienyl]phenyl]-5-methylpyrimidine?

The canonical SMILES for 2-[2,3-difluoro-4-[(4Z,8E)-9-fluoro-10-methoxy-3,6,7-trimethylideneundeca-4,8,10-trienyl]phenyl]-5-methylpyrimidine is C=C(/C=C\C(=C)C(=C)/C=C(\F)C(=C)OC)CCc1ccc(-c2ncc(C)cn2)c(F)c1F.

What is the InChIKey of 2-[2,3-difluoro-4-[(4Z,8E)-9-fluoro-10-methoxy-3,6,7-trimethylideneundeca-4,8,10-trienyl]phenyl]-5-methylpyrimidine?

The InChIKey is MRVFWPWECJFATI-MPJJLERJSA-N. The full InChI is InChI=1S/C26H25F3N2O/c1-16(7-9-18(3)19(4)13-23(27)20(5)32-6)8-10-21-11-12-22(25(29)24(21)28)26-30-14-17(2)15-31-26/h7,9,11-15H,1,3-5,8,10H2,2,6H3/b9-7-,23-13+.

What are the key properties of 2-[2,3-difluoro-4-[(4Z,8E)-9-fluoro-10-methoxy-3,6,7-trimethylideneundeca-4,8,10-trienyl]phenyl]-5-methylpyrimidine?

2-[2,3-difluoro-4-[(4Z,8E)-9-fluoro-10-methoxy-3,6,7-trimethylideneundeca-4,8,10-trienyl]phenyl]-5-methylpyrimidine has a molecular weight of 438.49 g/mol, XLogP of 6.90, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-difluoro-4-[(4Z,8E)-9-fluoro-10-methoxy-3,6,7-trimethylideneundeca-4,8,10-trienyl]phenyl]-5-methylpyrimidine is sourced from PubChem (CID 143908883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).