3-[4-[2-[6,6-difluoroheptyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

C28H34F5NO6 — CID 22234237

IUPAC3-[4-[2-[6,6-difluoroheptyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCCCC(C)(F)F)C(=O)Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C28H34F5NO6/c1-3-38-24(25(35)36)19-20-7-11-22(12-8-20)39-18-17-34(16-6-4-5-15-27(2,29)30)26(37)40-23-13-9-21(10-14-23)28(31,32)33/h7-14,24H,3-6,15-19H2,1-2H3,(H,35,36)
InChIKeyOYXAIQGGACZSLS-UHFFFAOYSA-N
MW575.57 g/mol
LogP6.83
Rot. Bonds16

About 3-[4-[2-[6,6-difluoroheptyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[6,6-difluoroheptyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22234237) has the molecular formula C28H34F5NO6 and a molecular weight of 575.57 g/mol. Its IUPAC name is 3-[4-[2-[6,6-difluoroheptyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[6,6-difluoroheptyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22234237
Molecular FormulaC28H34F5NO6
Molecular Weight575.57 g/mol
Exact Mass575.23
IUPAC Name3-[4-[2-[6,6-difluoroheptyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCCCC(C)(F)F)C(=O)Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C28H34F5NO6/c1-3-38-24(25(35)36)19-20-7-11-22(12-8-20)39-18-17-34(16-6-4-5-15-27(2,29)30)26(37)40-23-13-9-21(10-14-23)28(31,32)33/h7-14,24H,3-6,15-19H2,1-2H3,(H,35,36)
InChIKeyOYXAIQGGACZSLS-UHFFFAOYSA-N
XLogP6.83
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.57
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-[5,5-difluorohexyl(phenoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233836
3-[4-[2-[6,6-difluoroheptyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231436
2-ethoxy-3-[4-[2-[2-(4,4,4-trifluorobutoxy)ethyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
CID 22232690
3-[4-[2-[butoxycarbonyl(5,5-difluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234451
3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232558
3-[4-[2-[6,6-difluoroheptyl-(2,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230844
3-[4-[2-[5,5-difluorohexyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231233
2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
CID 22233500
2-ethoxy-3-[4-[2-[5,5,6,6,7,7,7-heptafluoroheptyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
CID 22232709
2-ethoxy-3-[4-[2-[(4-methylphenoxy)carbonyl-octylamino]ethoxy]phenyl]propanoic acid
CID 22232097
2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid
CID 22231869
2-ethoxy-3-[4-[2-[3-phenoxypropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
CID 22231575

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[6,6-difluoroheptyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[6,6-difluoroheptyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22234237) is 3-[4-[2-[6,6-difluoroheptyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[6,6-difluoroheptyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[6,6-difluoroheptyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCCC(C)(F)F)C(=O)Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[6,6-difluoroheptyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is OYXAIQGGACZSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F5NO6/c1-3-38-24(25(35)36)19-20-7-11-22(12-8-20)39-18-17-34(16-6-4-5-15-27(2,29)30)26(37)40-23-13-9-21(10-14-23)28(31,32)33/h7-14,24H,3-6,15-19H2,1-2H3,(H,35,36).
What are the key properties of 3-[4-[2-[6,6-difluoroheptyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[6,6-difluoroheptyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 575.57 g/mol, XLogP of 6.83, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[6,6-difluoroheptyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22234237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).