3-[4-[2-carboxy-2-(3,5-dihydroxyphenyl)ethoxy]phenoxy]-2-(3,5-dihydroxyphenyl)propanoic acid

C24H22O10 — CID 67652008

IUPAC3-[4-[2-carboxy-2-(3,5-dihydroxyphenyl)ethoxy]phenoxy]-2-(3,5-dihydroxyphenyl)propanoic acid
SMILESO=C(O)C(COc1ccc(OCC(C(=O)O)c2cc(O)cc(O)c2)cc1)c1cc(O)cc(O)c1
InChIInChI=1S/C24H22O10/c25-15-5-13(6-16(26)9-15)21(23(29)30)11-33-19-1-2-20(4-3-19)34-12-22(24(31)32)14-7-17(27)10-18(28)8-14/h1-10,21-22,25-28H,11-12H2,(H,29,30)(H,31,32)
InChIKeyCJCPPPXKUHICOV-UHFFFAOYSA-N
MW470.43 g/mol
LogP3.00
Rot. Bonds10

About 3-[4-[2-carboxy-2-(3,5-dihydroxyphenyl)ethoxy]phenoxy]-2-(3,5-dihydroxyphenyl)propanoic acid

3-[4-[2-carboxy-2-(3,5-dihydroxyphenyl)ethoxy]phenoxy]-2-(3,5-dihydroxyphenyl)propanoic acid (PubChem CID 67652008) has the molecular formula C24H22O10 and a molecular weight of 470.43 g/mol. Its IUPAC name is 3-[4-[2-carboxy-2-(3,5-dihydroxyphenyl)ethoxy]phenoxy]-2-(3,5-dihydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[4-[2-carboxy-2-(3,5-dihydroxyphenyl)ethoxy]phenoxy]-2-(3,5-dihydroxyphenyl)propanoic acid
PubChem CID67652008
Molecular FormulaC24H22O10
Molecular Weight470.43 g/mol
Exact Mass470.12
IUPAC Name3-[4-[2-carboxy-2-(3,5-dihydroxyphenyl)ethoxy]phenoxy]-2-(3,5-dihydroxyphenyl)propanoic acid
SMILESO=C(O)C(COc1ccc(OCC(C(=O)O)c2cc(O)cc(O)c2)cc1)c1cc(O)cc(O)c1
InChIInChI=1S/C24H22O10/c25-15-5-13(6-16(26)9-15)21(23(29)30)11-33-19-1-2-20(4-3-19)34-12-22(24(31)32)14-7-17(27)10-18(28)8-14/h1-10,21-22,25-28H,11-12H2,(H,29,30)(H,31,32)
InChIKeyCJCPPPXKUHICOV-UHFFFAOYSA-N
XLogP3.00
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.43
LogP ≤ 53.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-chlorophenoxy)-2-(4-hydroxyphenyl)propanoic acid
CID 117245303
3-(3-chlorophenoxy)-2-(3-hydroxyphenyl)propanoic acid
CID 117243432
2-(3-methoxyphenyl)-3-phenoxypropanoic acid
CID 117243370
3-(4-fluorophenoxy)-2-(3-methylphenyl)propanoic acid
CID 117243455
2-(3-fluorophenyl)-3-(4-methylphenoxy)propanoic acid
CID 117243463
3-(4-hydroxyphenoxy)-2-pyridin-2-ylpropanoic acid
CID 117241514
3-(4-chlorophenoxy)-2-(3-methoxyphenyl)propanoic acid
CID 117243488
3-(4-hydroxyphenoxy)-2-(2-methoxyphenyl)propanoic acid
CID 117244439
3-(4-fluorophenoxy)-2-(2-hydroxyphenyl)propanoic acid
CID 117244430
3-(2-fluorophenoxy)-2-(3-hydroxyphenyl)propanoic acid
CID 117243377
3-[(6-methyl-3-pyridinyl)oxy]-2-phenylpropanoic acid
CID 55182246
3-(4-chloro-3,5-dimethylphenoxy)-2-phenylpropanoic acid
CID 63074496

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-carboxy-2-(3,5-dihydroxyphenyl)ethoxy]phenoxy]-2-(3,5-dihydroxyphenyl)propanoic acid?
The IUPAC name of 3-[4-[2-carboxy-2-(3,5-dihydroxyphenyl)ethoxy]phenoxy]-2-(3,5-dihydroxyphenyl)propanoic acid (CID 67652008) is 3-[4-[2-carboxy-2-(3,5-dihydroxyphenyl)ethoxy]phenoxy]-2-(3,5-dihydroxyphenyl)propanoic acid.
What is the SMILES notation for 3-[4-[2-carboxy-2-(3,5-dihydroxyphenyl)ethoxy]phenoxy]-2-(3,5-dihydroxyphenyl)propanoic acid?
The canonical SMILES for 3-[4-[2-carboxy-2-(3,5-dihydroxyphenyl)ethoxy]phenoxy]-2-(3,5-dihydroxyphenyl)propanoic acid is O=C(O)C(COc1ccc(OCC(C(=O)O)c2cc(O)cc(O)c2)cc1)c1cc(O)cc(O)c1.
What is the InChIKey of 3-[4-[2-carboxy-2-(3,5-dihydroxyphenyl)ethoxy]phenoxy]-2-(3,5-dihydroxyphenyl)propanoic acid?
The InChIKey is CJCPPPXKUHICOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O10/c25-15-5-13(6-16(26)9-15)21(23(29)30)11-33-19-1-2-20(4-3-19)34-12-22(24(31)32)14-7-17(27)10-18(28)8-14/h1-10,21-22,25-28H,11-12H2,(H,29,30)(H,31,32).
What are the key properties of 3-[4-[2-carboxy-2-(3,5-dihydroxyphenyl)ethoxy]phenoxy]-2-(3,5-dihydroxyphenyl)propanoic acid?
3-[4-[2-carboxy-2-(3,5-dihydroxyphenyl)ethoxy]phenoxy]-2-(3,5-dihydroxyphenyl)propanoic acid has a molecular weight of 470.43 g/mol, XLogP of 3.00, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-carboxy-2-(3,5-dihydroxyphenyl)ethoxy]phenoxy]-2-(3,5-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 67652008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).