3-[4-[2-[5,5-difluorohexyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C23H36F2N2O5 — CID 22231233

IUPAC3-[4-[2-[5,5-difluorohexyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCCC(C)(F)F)C(=O)NC(C)C)cc1)C(=O)O
InChIInChI=1S/C23H36F2N2O5/c1-5-31-20(21(28)29)16-18-8-10-19(11-9-18)32-15-14-27(22(30)26-17(2)3)13-7-6-12-23(4,24)25/h8-11,17,20H,5-7,12-16H2,1-4H3,(H,26,30)(H,28,29)
InChIKeyBARZEUAXVJSULS-UHFFFAOYSA-N
MW458.55 g/mol
LogP4.34
Rot. Bonds15

About 3-[4-[2-[5,5-difluorohexyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[5,5-difluorohexyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22231233) has the molecular formula C23H36F2N2O5 and a molecular weight of 458.55 g/mol. Its IUPAC name is 3-[4-[2-[5,5-difluorohexyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[5,5-difluorohexyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22231233
Molecular FormulaC23H36F2N2O5
Molecular Weight458.55 g/mol
Exact Mass458.26
IUPAC Name3-[4-[2-[5,5-difluorohexyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCCC(C)(F)F)C(=O)NC(C)C)cc1)C(=O)O
InChIInChI=1S/C23H36F2N2O5/c1-5-31-20(21(28)29)16-18-8-10-19(11-9-18)32-15-14-27(22(30)26-17(2)3)13-7-6-12-23(4,24)25/h8-11,17,20H,5-7,12-16H2,1-4H3,(H,26,30)(H,28,29)
InChIKeyBARZEUAXVJSULS-UHFFFAOYSA-N
XLogP4.34
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-[(4-bromophenyl)carbamoyl-(6,6-difluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229764
3-[4-[2-[butoxycarbonyl(5,5-difluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234451
2-ethoxy-3-[4-[2-[propan-2-ylcarbamoyl(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22229718
3-[4-[2-[4-cyclohexylbutyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230491
3-[4-[2-[5,5-difluorohexyl(phenoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233836
3-[4-[2-[5,5-difluorohexyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231423
3-[4-[2-[2,2-dimethylpropylcarbamoyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232226
3-[4-[2-[6,6-difluoroheptyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234237
3-[4-[2-[butylcarbamoyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231132
3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232750
3-[4-[2-[6,6-difluoroheptyl-(2,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230844
3-[4-[2-[butan-2-ylcarbamoyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230905

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[5,5-difluorohexyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[5,5-difluorohexyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22231233) is 3-[4-[2-[5,5-difluorohexyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[5,5-difluorohexyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[5,5-difluorohexyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCC(C)(F)F)C(=O)NC(C)C)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[5,5-difluorohexyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is BARZEUAXVJSULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F2N2O5/c1-5-31-20(21(28)29)16-18-8-10-19(11-9-18)32-15-14-27(22(30)26-17(2)3)13-7-6-12-23(4,24)25/h8-11,17,20H,5-7,12-16H2,1-4H3,(H,26,30)(H,28,29).
What are the key properties of 3-[4-[2-[5,5-difluorohexyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[5,5-difluorohexyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 458.55 g/mol, XLogP of 4.34, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[5,5-difluorohexyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22231233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).