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

C21H26O6 — CID 20985123

IUPAC3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]propanoic acid
SMILESCCOc1ccccc1OCCOc1ccc(CCC(=O)O)cc1OCC
InChIInChI=1S/C21H26O6/c1-3-24-17-7-5-6-8-18(17)26-13-14-27-19-11-9-16(10-12-21(22)23)15-20(19)25-4-2/h5-9,11,15H,3-4,10,12-14H2,1-2H3,(H,22,23)
InChIKeyRASMKFBVLDQXRE-UHFFFAOYSA-N
MW374.43 g/mol
LogP3.96
Rot. Bonds12

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

3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]propanoic acid (PubChem CID 20985123) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is 3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]propanoic acid
PubChem CID20985123
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]propanoic acid
SMILESCCOc1ccccc1OCCOc1ccc(CCC(=O)O)cc1OCC
InChIInChI=1S/C21H26O6/c1-3-24-17-7-5-6-8-18(17)26-13-14-27-19-11-9-16(10-12-21(22)23)15-20(19)25-4-2/h5-9,11,15H,3-4,10,12-14H2,1-2H3,(H,22,23)
InChIKeyRASMKFBVLDQXRE-UHFFFAOYSA-N
XLogP3.96
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.96
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-(4-methoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 22680504
3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid
CID 9149869
3-(4-ethoxy-3-formylphenyl)propanoic acid
CID 138986606
5-(2-carboxyethyl)-2-ethoxybenzoic acid
CID 82052360
3-(3-chloro-4-ethoxyphenyl)propanoic acid
CID 82052851
3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]propanoic acid
CID 20990343
3-(3,4-diethoxyphenyl)propanamide
CID 28631811
4-(4-ethoxy-3-methoxyphenyl)butanoic acid
CID 82265678
4-(3,4-dihexadecoxyphenyl)butanoic acid
CID 70560889
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
3-(3,4-diethoxyphenyl)-N-(2-phenylsulfanylethyl)propanamide
CID 38006736
4-[2-(3-ethoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 9151980

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]propanoic acid (CID 20985123) is 3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]propanoic acid is CCOc1ccccc1OCCOc1ccc(CCC(=O)O)cc1OCC.
What is the InChIKey of 3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]propanoic acid?
The InChIKey is RASMKFBVLDQXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O6/c1-3-24-17-7-5-6-8-18(17)26-13-14-27-19-11-9-16(10-12-21(22)23)15-20(19)25-4-2/h5-9,11,15H,3-4,10,12-14H2,1-2H3,(H,22,23).
What are the key properties of 3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]propanoic acid?
3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]propanoic acid has a molecular weight of 374.43 g/mol, XLogP of 3.96, 12 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-(2-ethoxyphenoxy)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 20985123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).