2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid

C27H30F7NO8 — CID 22230445

About 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid (PubChem CID 22230445) has the molecular formula C27H30F7NO8 and a molecular weight of 629.52 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
• PubChem CID: 22230445
• Molecular Formula: C27H30F7NO8
• Molecular Weight: 629.52 g/mol
• Exact Mass: 629.19
• IUPAC Name: 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCOC(F)(F)C(F)(F)C(F)(F)F)C(=O)Oc2cc(C)ccc2OC)cc1)C(=O)O
• InChI: InChI=1S/C27H30F7NO8/c1-4-40-22(23(36)37)16-18-6-8-19(9-7-18)41-13-11-35(12-14-42-27(33,34)25(28,29)26(30,31)32)24(38)43-21-15-17(2)5-10-20(21)39-3/h5-10,15,22H,4,11-14,16H2,1-3H3,(H,36,37)
• InChIKey: VNHVKSNCFKZZGH-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.52
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid (CID 22230445) is 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCOC(F)(F)C(F)(F)C(F)(F)F)C(=O)Oc2cc(C)ccc2OC)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?

The InChIKey is VNHVKSNCFKZZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F7NO8/c1-4-40-22(23(36)37)16-18-6-8-19(9-7-18)41-13-11-35(12-14-42-27(33,34)25(28,29)26(30,31)32)24(38)43-21-15-17(2)5-10-20(21)39-3/h5-10,15,22H,4,11-14,16H2,1-3H3,(H,36,37).

What are the key properties of 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 629.52 g/mol, XLogP of 5.72, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[2-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22230445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).