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

C27H33F4NO6 — CID 22230844

IUPAC3-[4-[2-[6,6-difluoroheptyl-(2,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCCCC(C)(F)F)C(=O)Oc2ccc(F)cc2F)cc1)C(=O)O
InChIInChI=1S/C27H33F4NO6/c1-3-36-24(25(33)34)17-19-7-10-21(11-8-19)37-16-15-32(14-6-4-5-13-27(2,30)31)26(35)38-23-12-9-20(28)18-22(23)29/h7-12,18,24H,3-6,13-17H2,1-2H3,(H,33,34)
InChIKeyPQVFQGILKDBHMZ-UHFFFAOYSA-N
MW543.55 g/mol
LogP6.09
Rot. Bonds16

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

3-[4-[2-[6,6-difluoroheptyl-(2,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22230844) has the molecular formula C27H33F4NO6 and a molecular weight of 543.55 g/mol. Its IUPAC name is 3-[4-[2-[6,6-difluoroheptyl-(2,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[6,6-difluoroheptyl-(2,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22230844
Molecular FormulaC27H33F4NO6
Molecular Weight543.55 g/mol
Exact Mass543.22
IUPAC Name3-[4-[2-[6,6-difluoroheptyl-(2,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCCCC(C)(F)F)C(=O)Oc2ccc(F)cc2F)cc1)C(=O)O
InChIInChI=1S/C27H33F4NO6/c1-3-36-24(25(33)34)17-19-7-10-21(11-8-19)37-16-15-32(14-6-4-5-13-27(2,30)31)26(35)38-23-12-9-20(28)18-22(23)29/h7-12,18,24H,3-6,13-17H2,1-2H3,(H,33,34)
InChIKeyPQVFQGILKDBHMZ-UHFFFAOYSA-N
XLogP6.09
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 56.09
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-[6,6-difluoroheptyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231436
3-[4-[2-[(2,4-difluorophenoxy)carbonyl-[3-[(4-fluorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230155
3-[4-[2-[5,5-difluorohexyl(phenoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233836
3-[4-[2-[6,6-difluoroheptyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234237
3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-(2,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232288
3-[4-[2-[butoxycarbonyl(5,5-difluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234451
2-ethoxy-3-[4-[2-[(2-methylphenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid
CID 22230547
3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233791
3-[4-[2-[(2-chlorophenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231256
3-[4-[2-[5,5-difluorohexyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231233
3-[4-[2-[(3,4-difluorophenoxy)carbonyl-(5,5,6,6,6-pentafluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233797
2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22231222

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[6,6-difluoroheptyl-(2,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[6,6-difluoroheptyl-(2,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22230844) is 3-[4-[2-[6,6-difluoroheptyl-(2,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[6,6-difluoroheptyl-(2,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[6,6-difluoroheptyl-(2,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCCC(C)(F)F)C(=O)Oc2ccc(F)cc2F)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[6,6-difluoroheptyl-(2,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is PQVFQGILKDBHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F4NO6/c1-3-36-24(25(33)34)17-19-7-10-21(11-8-19)37-16-15-32(14-6-4-5-13-27(2,30)31)26(35)38-23-12-9-20(28)18-22(23)29/h7-12,18,24H,3-6,13-17H2,1-2H3,(H,33,34).
What are the key properties of 3-[4-[2-[6,6-difluoroheptyl-(2,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[6,6-difluoroheptyl-(2,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 543.55 g/mol, XLogP of 6.09, 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-(2,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22230844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).