3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

C26H32F2N2O9 — CID 22232776

About 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22232776) has the molecular formula C26H32F2N2O9 and a molecular weight of 554.54 g/mol. Its IUPAC name is 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22232776
• Molecular Formula: C26H32F2N2O9
• Molecular Weight: 554.54 g/mol
• Exact Mass: 554.21
• IUPAC Name: 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCOCC(C)(F)F)C(=O)Oc2ccc(C)c([N+](=O)[O-])c2)cc1)C(=O)O
• InChI: InChI=1S/C26H32F2N2O9/c1-4-37-23(24(31)32)15-19-6-9-20(10-7-19)38-14-12-29(11-13-36-17-26(3,27)28)25(33)39-21-8-5-18(2)22(16-21)30(34)35/h5-10,16,23H,4,11-15,17H2,1-3H3,(H,31,32)
• InChIKey: BPZDWTCWAOWDGY-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 137.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.54
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22232776) is 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCOCC(C)(F)F)C(=O)Oc2ccc(C)c([N+](=O)[O-])c2)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is BPZDWTCWAOWDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N2O9/c1-4-37-23(24(31)32)15-19-6-9-20(10-7-19)38-14-12-29(11-13-36-17-26(3,27)28)25(33)39-21-8-5-18(2)22(16-21)30(34)35/h5-10,16,23H,4,11-15,17H2,1-3H3,(H,31,32).

What are the key properties of 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 554.54 g/mol, XLogP of 4.49, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-(4-methyl-3-nitrophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22232776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).