3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]propanoic acid

C19H22O4 — CID 20987714

IUPAC3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]propanoic acid
SMILESCCc1ccc(OCCOc2cccc(CCC(=O)O)c2)cc1
InChIInChI=1S/C19H22O4/c1-2-15-6-9-17(10-7-15)22-12-13-23-18-5-3-4-16(14-18)8-11-19(20)21/h3-7,9-10,14H,2,8,11-13H2,1H3,(H,20,21)
InChIKeyXDGJFYWVYYWIMW-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.72
Rot. Bonds9

About 3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]propanoic acid

3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]propanoic acid (PubChem CID 20987714) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]propanoic acid
PubChem CID20987714
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]propanoic acid
SMILESCCc1ccc(OCCOc2cccc(CCC(=O)O)c2)cc1
InChIInChI=1S/C19H22O4/c1-2-15-6-9-17(10-7-15)22-12-13-23-18-5-3-4-16(14-18)8-11-19(20)21/h3-7,9-10,14H,2,8,11-13H2,1H3,(H,20,21)
InChIKeyXDGJFYWVYYWIMW-UHFFFAOYSA-N
XLogP3.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoic acid
CID 20991725
3-[3-[2-(3-fluorophenoxy)ethoxy]phenyl]propanoic acid
CID 142194169
3-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20993456
3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]-2-phenylpropanoic acid
CID 22687022
3-[3-[2-(2-phenylphenoxy)ethoxy]phenyl]propanoic acid
CID 22686429
3-[3-[(3-propoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044223
[4-[2-(3-ethylphenoxy)ethoxy]phenyl]methanamine
CID 43254277
1,3-bis[2-[2-(4-ethylphenoxy)ethoxy]ethoxy]benzene
CID 102046454
methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid
CID 175110743
3-[2-(3-decoxyphenyl)ethylamino]propanoic acid
CID 23121759
3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid
CID 23121635
4-[2-(3-butoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 22682317

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]propanoic acid (CID 20987714) is 3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]propanoic acid is CCc1ccc(OCCOc2cccc(CCC(=O)O)c2)cc1.
What is the InChIKey of 3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]propanoic acid?
The InChIKey is XDGJFYWVYYWIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-2-15-6-9-17(10-7-15)22-12-13-23-18-5-3-4-16(14-18)8-11-19(20)21/h3-7,9-10,14H,2,8,11-13H2,1H3,(H,20,21).
What are the key properties of 3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]propanoic acid?
3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]propanoic acid has a molecular weight of 314.38 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 20987714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).