2-ethoxy-3-[4-[2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl-(2,4,5-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid

C30H30F13NO6 — CID 22229576

About 2-ethoxy-3-[4-[2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl-(2,4,5-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl-(2,4,5-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid (PubChem CID 22229576) has the molecular formula C30H30F13NO6 and a molecular weight of 747.55 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl-(2,4,5-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl-(2,4,5-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22229576
• Molecular Formula: C30H30F13NO6
• Molecular Weight: 747.55 g/mol
• Exact Mass: 747.19
• IUPAC Name: 2-ethoxy-3-[4-[2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl-(2,4,5-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)Oc2cc(C)c(C)cc2C)cc1)C(=O)O
• InChI: InChI=1S/C30H30F13NO6/c1-5-48-22(23(45)46)14-19-6-8-20(9-7-19)49-11-10-44(24(47)50-21-13-17(3)16(2)12-18(21)4)15-25(31,32)26(33,34)27(35,36)28(37,38)29(39,40)30(41,42)43/h6-9,12-13,22H,5,10-11,14-15H2,1-4H3,(H,45,46)
• InChIKey: MZBPDMQLIDWGNV-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.55
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl-(2,4,5-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl-(2,4,5-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid (CID 22229576) is 2-ethoxy-3-[4-[2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl-(2,4,5-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl-(2,4,5-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl-(2,4,5-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)Oc2cc(C)c(C)cc2C)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl-(2,4,5-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?

The InChIKey is MZBPDMQLIDWGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F13NO6/c1-5-48-22(23(45)46)14-19-6-8-20(9-7-19)49-11-10-44(24(47)50-21-13-17(3)16(2)12-18(21)4)15-25(31,32)26(33,34)27(35,36)28(37,38)29(39,40)30(41,42)43/h6-9,12-13,22H,5,10-11,14-15H2,1-4H3,(H,45,46).

What are the key properties of 2-ethoxy-3-[4-[2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl-(2,4,5-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl-(2,4,5-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 747.55 g/mol, XLogP of 8.26, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl-(2,4,5-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22229576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).