3-[4-[3-[4-(2-carboxy-2-hydroxyethyl)phenoxy]propoxy]phenyl]-2-hydroxypropanoic acid

C21H24O8 — CID 141111710

IUPAC3-[4-[3-[4-(2-carboxy-2-hydroxyethyl)phenoxy]propoxy]phenyl]-2-hydroxypropanoic acid
SMILESO=C(O)C(O)Cc1ccc(OCCCOc2ccc(CC(O)C(=O)O)cc2)cc1
InChIInChI=1S/C21H24O8/c22-18(20(24)25)12-14-2-6-16(7-3-14)28-10-1-11-29-17-8-4-15(5-9-17)13-19(23)21(26)27/h2-9,18-19,22-23H,1,10-13H2,(H,24,25)(H,26,27)
InChIKeyJSEHLIJCGSIMLY-UHFFFAOYSA-N
MW404.42 g/mol
LogP1.51
Rot. Bonds12

About 3-[4-[3-[4-(2-carboxy-2-hydroxyethyl)phenoxy]propoxy]phenyl]-2-hydroxypropanoic acid

3-[4-[3-[4-(2-carboxy-2-hydroxyethyl)phenoxy]propoxy]phenyl]-2-hydroxypropanoic acid (PubChem CID 141111710) has the molecular formula C21H24O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is 3-[4-[3-[4-(2-carboxy-2-hydroxyethyl)phenoxy]propoxy]phenyl]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[4-[3-[4-(2-carboxy-2-hydroxyethyl)phenoxy]propoxy]phenyl]-2-hydroxypropanoic acid
PubChem CID141111710
Molecular FormulaC21H24O8
Molecular Weight404.42 g/mol
Exact Mass404.15
IUPAC Name3-[4-[3-[4-(2-carboxy-2-hydroxyethyl)phenoxy]propoxy]phenyl]-2-hydroxypropanoic acid
SMILESO=C(O)C(O)Cc1ccc(OCCCOc2ccc(CC(O)C(=O)O)cc2)cc1
InChIInChI=1S/C21H24O8/c22-18(20(24)25)12-14-2-6-16(7-3-14)28-10-1-11-29-17-8-4-15(5-9-17)13-19(23)21(26)27/h2-9,18-19,22-23H,1,10-13H2,(H,24,25)(H,26,27)
InChIKeyJSEHLIJCGSIMLY-UHFFFAOYSA-N
XLogP1.51
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]-2-hydroxypropanoic acid
CID 174172244
2-[4-[2-[4-(2-carboxy-2-hydroxyethyl)phenoxy]ethyl]phenoxy]-2-methylpropanoic acid
CID 141111717
ethane;2-hydroxy-3-[4-[2-(methylamino)-2-oxoethoxy]phenyl]propanoic acid
CID 142975502
(2S)-2-hydroxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid
CID 11223055
(2S)-2-hydroxy-3-[3-(2-hydroxyphenyl)-4-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
CID 142194230
3-[[4-(2-carboxy-2-hydroxyethyl)phenoxy]methyl]benzoic acid
CID 141111716
(2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid
CID 58822828
(2R)-2-hydroxy-3-phenylpropanoic acid;hydrochloride
CID 67010378
2-hydroxy-5-(4-methylphenoxy)pentanoic acid
CID 69033071
(3R)-4-(4-butoxyphenyl)-3-hydroxybutanoic acid
CID 125466201
(2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid
CID 142948465
(3S)-4-(4-butoxyphenyl)-3-hydroxybutanoic acid
CID 125466202

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-(2-carboxy-2-hydroxyethyl)phenoxy]propoxy]phenyl]-2-hydroxypropanoic acid?
The IUPAC name of 3-[4-[3-[4-(2-carboxy-2-hydroxyethyl)phenoxy]propoxy]phenyl]-2-hydroxypropanoic acid (CID 141111710) is 3-[4-[3-[4-(2-carboxy-2-hydroxyethyl)phenoxy]propoxy]phenyl]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[4-[3-[4-(2-carboxy-2-hydroxyethyl)phenoxy]propoxy]phenyl]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[4-[3-[4-(2-carboxy-2-hydroxyethyl)phenoxy]propoxy]phenyl]-2-hydroxypropanoic acid is O=C(O)C(O)Cc1ccc(OCCCOc2ccc(CC(O)C(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[3-[4-(2-carboxy-2-hydroxyethyl)phenoxy]propoxy]phenyl]-2-hydroxypropanoic acid?
The InChIKey is JSEHLIJCGSIMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O8/c22-18(20(24)25)12-14-2-6-16(7-3-14)28-10-1-11-29-17-8-4-15(5-9-17)13-19(23)21(26)27/h2-9,18-19,22-23H,1,10-13H2,(H,24,25)(H,26,27).
What are the key properties of 3-[4-[3-[4-(2-carboxy-2-hydroxyethyl)phenoxy]propoxy]phenyl]-2-hydroxypropanoic acid?
3-[4-[3-[4-(2-carboxy-2-hydroxyethyl)phenoxy]propoxy]phenyl]-2-hydroxypropanoic acid has a molecular weight of 404.42 g/mol, XLogP of 1.51, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-(2-carboxy-2-hydroxyethyl)phenoxy]propoxy]phenyl]-2-hydroxypropanoic acid is sourced from PubChem (CID 141111710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).