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

C27H34F3NO6 — CID 22231436

IUPAC3-[4-[2-[6,6-difluoroheptyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCCCC(C)(F)F)C(=O)Oc2cccc(F)c2)cc1)C(=O)O
InChIInChI=1S/C27H34F3NO6/c1-3-35-24(25(32)33)18-20-10-12-22(13-11-20)36-17-16-31(15-6-4-5-14-27(2,29)30)26(34)37-23-9-7-8-21(28)19-23/h7-13,19,24H,3-6,14-18H2,1-2H3,(H,32,33)
InChIKeyLMGSBSOYJTUKHQ-UHFFFAOYSA-N
MW525.56 g/mol
LogP5.95
Rot. Bonds16

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

3-[4-[2-[6,6-difluoroheptyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22231436) has the molecular formula C27H34F3NO6 and a molecular weight of 525.56 g/mol. Its IUPAC name is 3-[4-[2-[6,6-difluoroheptyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[6,6-difluoroheptyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22231436
Molecular FormulaC27H34F3NO6
Molecular Weight525.56 g/mol
Exact Mass525.23
IUPAC Name3-[4-[2-[6,6-difluoroheptyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCCCC(C)(F)F)C(=O)Oc2cccc(F)c2)cc1)C(=O)O
InChIInChI=1S/C27H34F3NO6/c1-3-35-24(25(32)33)18-20-10-12-22(13-11-20)36-17-16-31(15-6-4-5-14-27(2,29)30)26(34)37-23-9-7-8-21(28)19-23/h7-13,19,24H,3-6,14-18H2,1-2H3,(H,32,33)
InChIKeyLMGSBSOYJTUKHQ-UHFFFAOYSA-N
XLogP5.95
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.56
LogP ≤ 55.95
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-[2-(3,3-difluorobutoxy)ethyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233791
3-[4-[2-[5,5-difluorohexyl(phenoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233836
3-[4-[2-[6,6-difluoroheptyl-(2,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230844
3-[4-[2-[6,6-difluoroheptyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234237
2-ethoxy-3-[4-[2-[(3-fluorophenoxy)carbonyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid
CID 22231862
3-[4-[2-[2-(3,3-difluorobutoxy)ethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230790
3-[4-[2-[butoxycarbonyl(5,5-difluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234451
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-[5,5,6,6,7,7,7-heptafluoroheptyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
CID 22233500
2-ethoxy-3-[4-[2-[3-phenoxypropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
CID 22231575
3-[4-[2-[5,5-difluorohexyl(propan-2-ylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231233
2-ethoxy-3-[4-[2-[(2-methylphenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid
CID 22230547

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[6,6-difluoroheptyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[6,6-difluoroheptyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22231436) is 3-[4-[2-[6,6-difluoroheptyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[6,6-difluoroheptyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[6,6-difluoroheptyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCCC(C)(F)F)C(=O)Oc2cccc(F)c2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[6,6-difluoroheptyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is LMGSBSOYJTUKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3NO6/c1-3-35-24(25(32)33)18-20-10-12-22(13-11-20)36-17-16-31(15-6-4-5-14-27(2,29)30)26(34)37-23-9-7-8-21(28)19-23/h7-13,19,24H,3-6,14-18H2,1-2H3,(H,32,33).
What are the key properties of 3-[4-[2-[6,6-difluoroheptyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[6,6-difluoroheptyl-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 525.56 g/mol, XLogP of 5.95, 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-(3-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22231436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).