3-[4-[3-(2-acetyl-3-hydroxyphenoxy)propoxy]phenyl]propanoic acid

C20H22O6 — CID 70495811

IUPAC3-[4-[3-(2-acetyl-3-hydroxyphenoxy)propoxy]phenyl]propanoic acid
SMILESCC(=O)c1c(O)cccc1OCCCOc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C20H22O6/c1-14(21)20-17(22)4-2-5-18(20)26-13-3-12-25-16-9-6-15(7-10-16)8-11-19(23)24/h2,4-7,9-10,22H,3,8,11-13H2,1H3,(H,23,24)
InChIKeyIULZUTHZMPCVEG-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.46
Rot. Bonds10

About 3-[4-[3-(2-acetyl-3-hydroxyphenoxy)propoxy]phenyl]propanoic acid

3-[4-[3-(2-acetyl-3-hydroxyphenoxy)propoxy]phenyl]propanoic acid (PubChem CID 70495811) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is 3-[4-[3-(2-acetyl-3-hydroxyphenoxy)propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(2-acetyl-3-hydroxyphenoxy)propoxy]phenyl]propanoic acid
PubChem CID70495811
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name3-[4-[3-(2-acetyl-3-hydroxyphenoxy)propoxy]phenyl]propanoic acid
SMILESCC(=O)c1c(O)cccc1OCCCOc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C20H22O6/c1-14(21)20-17(22)4-2-5-18(20)26-13-3-12-25-16-9-6-15(7-10-16)8-11-19(23)24/h2,4-7,9-10,22H,3,8,11-13H2,1H3,(H,23,24)
InChIKeyIULZUTHZMPCVEG-UHFFFAOYSA-N
XLogP3.46
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20987004
3-[4-[3-(dimethylamino)propoxy]phenyl]propanoic acid
CID 20986252
3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid
CID 117095187
3-[4-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 22687157
3-[4-(3-methylbutoxy)phenyl]propanoic acid
CID 167220539
3-[4-(2,3-dimethylbut-2-enoxy)phenyl]propanoic acid
CID 166628127
4-[4-(2-methoxyethyl)phenoxy]butanoic acid
CID 43169586
3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20987714
3-[4-[2-(2,4-ditert-butylphenoxy)ethoxy]phenyl]propanoic acid
CID 20985013
3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20986745
3-[4-[[4-hydroxy-3-(3-phenylpropoxy)phenyl]methyl]phenyl]propanoic acid
CID 174471594
4-(4-pentoxyphenyl)butan-2-one
CID 19885189

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2-acetyl-3-hydroxyphenoxy)propoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-(2-acetyl-3-hydroxyphenoxy)propoxy]phenyl]propanoic acid (CID 70495811) is 3-[4-[3-(2-acetyl-3-hydroxyphenoxy)propoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(2-acetyl-3-hydroxyphenoxy)propoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-(2-acetyl-3-hydroxyphenoxy)propoxy]phenyl]propanoic acid is CC(=O)c1c(O)cccc1OCCCOc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[3-(2-acetyl-3-hydroxyphenoxy)propoxy]phenyl]propanoic acid?
The InChIKey is IULZUTHZMPCVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c1-14(21)20-17(22)4-2-5-18(20)26-13-3-12-25-16-9-6-15(7-10-16)8-11-19(23)24/h2,4-7,9-10,22H,3,8,11-13H2,1H3,(H,23,24).
What are the key properties of 3-[4-[3-(2-acetyl-3-hydroxyphenoxy)propoxy]phenyl]propanoic acid?
3-[4-[3-(2-acetyl-3-hydroxyphenoxy)propoxy]phenyl]propanoic acid has a molecular weight of 358.39 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2-acetyl-3-hydroxyphenoxy)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 70495811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).