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

C20H24O6 — CID 22680504

IUPAC3-[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]propanoic acid
SMILESCCOc1cc(CCC(=O)O)ccc1OCCOc1ccc(OC)cc1
InChIInChI=1S/C20H24O6/c1-3-24-19-14-15(5-11-20(21)22)4-10-18(19)26-13-12-25-17-8-6-16(23-2)7-9-17/h4,6-10,14H,3,5,11-13H2,1-2H3,(H,21,22)
InChIKeyBGHLWVHWSRNOTK-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.57
Rot. Bonds11

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

3-[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]propanoic acid (PubChem CID 22680504) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]propanoic acid
PubChem CID22680504
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name3-[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]propanoic acid
SMILESCCOc1cc(CCC(=O)O)ccc1OCCOc1ccc(OC)cc1
InChIInChI=1S/C20H24O6/c1-3-24-19-14-15(5-11-20(21)22)4-10-18(19)26-13-12-25-17-8-6-16(23-2)7-9-17/h4,6-10,14H,3,5,11-13H2,1-2H3,(H,21,22)
InChIKeyBGHLWVHWSRNOTK-UHFFFAOYSA-N
XLogP3.57
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.57
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-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 20985123
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methoxyphenoxy)butanamide
CID 26120273
2-cyano-N-[2-[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]ethyl]acetamide
CID 20984674
3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]-4-methoxyphenyl]propanoic acid
CID 22687920
4-(4-ethoxy-3-methoxyphenyl)butanoic acid
CID 82265678
3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid
CID 9149869
3-ethoxy-4-[2-(4-propylphenoxy)ethoxy]benzoic acid
CID 20991840
3-(4-ethoxy-3-formylphenyl)propanoic acid
CID 138986606
3-(3,4-diethoxyphenyl)-N-(2,5-dimethoxyphenyl)propanamide
CID 92677057
3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]propanoic acid
CID 22681315
3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid
CID 121016138
5-(2-carboxyethyl)-2-ethoxybenzoic acid
CID 82052360

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]propanoic acid (CID 22680504) is 3-[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]propanoic acid is CCOc1cc(CCC(=O)O)ccc1OCCOc1ccc(OC)cc1.
What is the InChIKey of 3-[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]propanoic acid?
The InChIKey is BGHLWVHWSRNOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O6/c1-3-24-19-14-15(5-11-20(21)22)4-10-18(19)26-13-12-25-17-8-6-16(23-2)7-9-17/h4,6-10,14H,3,5,11-13H2,1-2H3,(H,21,22).
What are the key properties of 3-[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]propanoic acid?
3-[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]propanoic acid has a molecular weight of 360.41 g/mol, XLogP of 3.57, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22680504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).