2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoic acid

C30H32F4N2O6 — CID 10099979

About 2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoic acid

2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 10099979) has the molecular formula C30H32F4N2O6 and a molecular weight of 592.59 g/mol. Its IUPAC name is 2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 10099979
• Molecular Formula: C30H32F4N2O6
• Molecular Weight: 592.59 g/mol
• Exact Mass: 592.22
• IUPAC Name: 2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoic acid
• SMILES: CC(C)c1ccc(OC(C)(Cc2ccc(OCCNC(=O)c3ccc(OCC(F)(F)C(F)F)nc3)cc2)C(=O)O)cc1
• InChI: InChI=1S/C30H32F4N2O6/c1-19(2)21-6-11-24(12-7-21)42-29(3,28(38)39)16-20-4-9-23(10-5-20)40-15-14-35-26(37)22-8-13-25(36-17-22)41-18-30(33,34)27(31)32/h4-13,17,19,27H,14-16,18H2,1-3H3,(H,35,37)(H,38,39)
• InChIKey: JWWIXULMRNOXCX-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.59
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoic acid (CID 10099979) is 2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoic acid is CC(C)c1ccc(OC(C)(Cc2ccc(OCCNC(=O)c3ccc(OCC(F)(F)C(F)F)nc3)cc2)C(=O)O)cc1.

What is the InChIKey of 2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoic acid?

The InChIKey is JWWIXULMRNOXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F4N2O6/c1-19(2)21-6-11-24(12-7-21)42-29(3,28(38)39)16-20-4-9-23(10-5-20)40-15-14-35-26(37)22-8-13-25(36-17-22)41-18-30(33,34)27(31)32/h4-13,17,19,27H,14-16,18H2,1-3H3,(H,35,37)(H,38,39).

What are the key properties of 2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoic acid?

2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 592.59 g/mol, XLogP of 5.76, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10099979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).