3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid

C26H28O5 — CID 141125255

IUPAC3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCOc2ccc(Cc3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H28O5/c1-2-29-25(26(27)28)19-22-10-14-24(15-11-22)31-17-16-30-23-12-8-21(9-13-23)18-20-6-4-3-5-7-20/h3-15,25H,2,16-19H2,1H3,(H,27,28)
InChIKeyJMDSYFZMAXUEIV-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.77
Rot. Bonds12

About 3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 141125255) has the molecular formula C26H28O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID141125255
Molecular FormulaC26H28O5
Molecular Weight420.51 g/mol
Exact Mass420.19
IUPAC Name3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCOc2ccc(Cc3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H28O5/c1-2-29-25(26(27)28)19-22-10-14-24(15-11-22)31-17-16-30-23-12-8-21(9-13-23)18-20-6-4-3-5-7-20/h3-15,25H,2,16-19H2,1H3,(H,27,28)
InChIKeyJMDSYFZMAXUEIV-UHFFFAOYSA-N
XLogP4.77
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
2-ethoxy-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid
CID 69176081
2-ethoxy-3-[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid
CID 141125240
2-ethoxy-3-phenylpropanoic acid
CID 54403311
3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid
CID 70033606
(2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 58822722
(2S)-3-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
CID 11187872
3-(4-phenylmethoxyphenyl)-2-propoxypropanoic acid
CID 18443572
(2S)-3-[4-(3-carbazol-9-ylpropoxy)phenyl]-2-ethoxypropanoic acid
CID 70120871
2-ethoxy-3-(4-methoxyphenyl)propanoic acid
CID 11183680
2-ethoxy-3-[3-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
CID 18443601
2-ethoxy-3-[4-[2-[2-phenoxyethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22232785

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid (CID 141125255) is 3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCOc2ccc(Cc3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is JMDSYFZMAXUEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O5/c1-2-29-25(26(27)28)19-22-10-14-24(15-11-22)31-17-16-30-23-12-8-21(9-13-23)18-20-6-4-3-5-7-20/h3-15,25H,2,16-19H2,1H3,(H,27,28).
What are the key properties of 3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 420.51 g/mol, XLogP of 4.77, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 141125255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).