3-[4-[2-[2-butoxyethyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

C26H34FNO7 — CID 22229438

IUPAC3-[4-[2-[2-butoxyethyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCOCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1ccccc1F
InChIInChI=1S/C26H34FNO7/c1-3-5-16-32-17-14-28(26(31)35-23-9-7-6-8-22(23)27)15-18-34-21-12-10-20(11-13-21)19-24(25(29)30)33-4-2/h6-13,24H,3-5,14-19H2,1-2H3,(H,29,30)
InChIKeyLZEKOSOGEARWJD-UHFFFAOYSA-N
MW491.56 g/mol
LogP4.55
Rot. Bonds16

About 3-[4-[2-[2-butoxyethyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[2-butoxyethyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22229438) has the molecular formula C26H34FNO7 and a molecular weight of 491.56 g/mol. Its IUPAC name is 3-[4-[2-[2-butoxyethyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-butoxyethyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22229438
Molecular FormulaC26H34FNO7
Molecular Weight491.56 g/mol
Exact Mass491.23
IUPAC Name3-[4-[2-[2-butoxyethyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCOCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1ccccc1F
InChIInChI=1S/C26H34FNO7/c1-3-5-16-32-17-14-28(26(31)35-23-9-7-6-8-22(23)27)15-18-34-21-12-10-20(11-13-21)19-24(25(29)30)33-4-2/h6-13,24H,3-5,14-19H2,1-2H3,(H,29,30)
InChIKeyLZEKOSOGEARWJD-UHFFFAOYSA-N
XLogP4.55
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-[2-butoxyethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232479
2-ethoxy-3-[4-[2-[2-ethylbutyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22231266
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
3-[4-[2-[2-butoxyethyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229723
3-[4-[2-[(2-chlorophenoxy)carbonyl-pentylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230761
2-ethoxy-3-[4-[2-[pentyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
CID 22229993
3-[4-[2-[2-butoxyethyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233271
3-[4-[2-[(2,4-difluorophenoxy)carbonyl-[3-[(4-fluorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230155
2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22229551
2-ethoxy-3-[4-[2-[hexyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
CID 22233756
2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22229917
3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231267

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-butoxyethyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[2-butoxyethyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22229438) is 3-[4-[2-[2-butoxyethyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[2-butoxyethyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[2-butoxyethyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCCOCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Oc1ccccc1F.
What is the InChIKey of 3-[4-[2-[2-butoxyethyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is LZEKOSOGEARWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FNO7/c1-3-5-16-32-17-14-28(26(31)35-23-9-7-6-8-22(23)27)15-18-34-21-12-10-20(11-13-21)19-24(25(29)30)33-4-2/h6-13,24H,3-5,14-19H2,1-2H3,(H,29,30).
What are the key properties of 3-[4-[2-[2-butoxyethyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[2-butoxyethyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 491.56 g/mol, XLogP of 4.55, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-butoxyethyl-(2-fluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22229438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).