4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dihydropyridine-3-carboxylic acid

C26H26ClF4NO5 — CID 69249644

About 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dihydropyridine-3-carboxylic acid

4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dihydropyridine-3-carboxylic acid (PubChem CID 69249644) has the molecular formula C26H26ClF4NO5 and a molecular weight of 543.94 g/mol. Its IUPAC name is 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dihydropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dihydropyridine-3-carboxylic acid
• PubChem CID: 69249644
• Molecular Formula: C26H26ClF4NO5
• Molecular Weight: 543.94 g/mol
• Exact Mass: 543.14
• IUPAC Name: 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dihydropyridine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CC(C(=O)O)=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C(F)(F)C1
• InChI: InChI=1S/C26H26ClF4NO5/c1-25(2,3)37-24(35)32-13-17(23(33)34)20(26(30,31)14-32)16-8-6-15(7-9-16)5-4-12-36-22-19(29)11-10-18(28)21(22)27/h6-11H,4-5,12-14H2,1-3H3,(H,33,34)
• InChIKey: ZODXSTUPGGBEMW-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.94
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dihydropyridine-3-carboxylic acid?

The IUPAC name of 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dihydropyridine-3-carboxylic acid (CID 69249644) is 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dihydropyridine-3-carboxylic acid.

What is the SMILES notation for 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dihydropyridine-3-carboxylic acid?

The canonical SMILES for 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dihydropyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC(C(=O)O)=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C(F)(F)C1.

What is the InChIKey of 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dihydropyridine-3-carboxylic acid?

The InChIKey is ZODXSTUPGGBEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF4NO5/c1-25(2,3)37-24(35)32-13-17(23(33)34)20(26(30,31)14-32)16-8-6-15(7-9-16)5-4-12-36-22-19(29)11-10-18(28)21(22)27/h6-11H,4-5,12-14H2,1-3H3,(H,33,34).

What are the key properties of 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dihydropyridine-3-carboxylic acid?

4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dihydropyridine-3-carboxylic acid has a molecular weight of 543.94 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 69249644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).