2-ethoxy-3-[4-[2-[2-ethylbutyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]propanoic acid

C26H34FNO6 — CID 22231266

IUPAC2-ethoxy-3-[4-[2-[2-ethylbutyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CC(CC)CC)C(=O)Oc2ccccc2F)cc1)C(=O)O
InChIInChI=1S/C26H34FNO6/c1-4-19(5-2)18-28(26(31)34-23-10-8-7-9-22(23)27)15-16-33-21-13-11-20(12-14-21)17-24(25(29)30)32-6-3/h7-14,19,24H,4-6,15-18H2,1-3H3,(H,29,30)
InChIKeySXKWASNZRPLKFG-UHFFFAOYSA-N
MW475.56 g/mol
LogP5.17
Rot. Bonds14

About 2-ethoxy-3-[4-[2-[2-ethylbutyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[2-ethylbutyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]propanoic acid (PubChem CID 22231266) has the molecular formula C26H34FNO6 and a molecular weight of 475.56 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[2-ethylbutyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[2-ethylbutyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
PubChem CID22231266
Molecular FormulaC26H34FNO6
Molecular Weight475.56 g/mol
Exact Mass475.24
IUPAC Name2-ethoxy-3-[4-[2-[2-ethylbutyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CC(CC)CC)C(=O)Oc2ccccc2F)cc1)C(=O)O
InChIInChI=1S/C26H34FNO6/c1-4-19(5-2)18-28(26(31)34-23-10-8-7-9-22(23)27)15-16-33-21-13-11-20(12-14-21)17-24(25(29)30)32-6-3/h7-14,19,24H,4-6,15-18H2,1-3H3,(H,29,30)
InChIKeySXKWASNZRPLKFG-UHFFFAOYSA-N
XLogP5.17
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[2-[2-butoxyethyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229438
2-ethoxy-3-[4-[2-[(2-fluorophenoxy)carbonyl-[2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]amino]ethoxy]phenyl]propanoic acid
CID 22233698
2-ethoxy-3-[4-[2-[2-ethylbutyl(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22231002
3-[4-[2-[butoxycarbonyl(2-ethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229809
2-ethoxy-3-[4-[2-[2-ethylbutyl(ethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22233136
2-ethoxy-3-[4-[2-[3-phenoxypropyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
CID 22232019
2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(2-propylpentyl)amino]ethoxy]phenyl]propanoic acid
CID 22234491
2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-methylbutyl)amino]ethoxy]phenyl]propanoic acid
CID 22232342
3-[4-[2-[(2,4-dichlorophenoxy)carbonyl-(2-propylpentyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231221
2-ethoxy-3-[4-[2-[4-phenoxybutyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
CID 22229457
3-[4-[2-[(2-chlorophenoxy)carbonyl-pentylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230761
3-[4-[2-[2-butoxyethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232479

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[2-ethylbutyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[2-ethylbutyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]propanoic acid (CID 22231266) is 2-ethoxy-3-[4-[2-[2-ethylbutyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[2-ethylbutyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[2-ethylbutyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CC(CC)CC)C(=O)Oc2ccccc2F)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[2-ethylbutyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?
The InChIKey is SXKWASNZRPLKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FNO6/c1-4-19(5-2)18-28(26(31)34-23-10-8-7-9-22(23)27)15-16-33-21-13-11-20(12-14-21)17-24(25(29)30)32-6-3/h7-14,19,24H,4-6,15-18H2,1-3H3,(H,29,30).
What are the key properties of 2-ethoxy-3-[4-[2-[2-ethylbutyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[2-ethylbutyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 475.56 g/mol, XLogP of 5.17, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[2-ethylbutyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22231266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).