3-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-3-(4-methoxyphenyl)propanoic acid

C18H20O5 — CID 102501166

IUPAC3-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)c2cc(CCO)ccc2O)cc1
InChIInChI=1S/C18H20O5/c1-23-14-5-3-13(4-6-14)15(11-18(21)22)16-10-12(8-9-19)2-7-17(16)20/h2-7,10,15,19-20H,8-9,11H2,1H3,(H,21,22)
InChIKeyDEARJAGTOMTMGN-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.54
Rot. Bonds7

About 3-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-3-(4-methoxyphenyl)propanoic acid

3-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-3-(4-methoxyphenyl)propanoic acid (PubChem CID 102501166) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is 3-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-3-(4-methoxyphenyl)propanoic acid
PubChem CID102501166
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name3-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)c2cc(CCO)ccc2O)cc1
InChIInChI=1S/C18H20O5/c1-23-14-5-3-13(4-6-14)15(11-18(21)22)16-10-12(8-9-19)2-7-17(16)20/h2-7,10,15,19-20H,8-9,11H2,1H3,(H,21,22)
InChIKeyDEARJAGTOMTMGN-UHFFFAOYSA-N
XLogP2.54
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methoxyphenyl)pentanedioic acid;3-(4-methoxyphenyl)pentane-1,5-diol
CID 159102179
3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)butanoic acid
CID 82352335
methyl (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoate
CID 99998622
4-(6-methoxynaphthalen-2-yl)-3-methylbutanoic acid
CID 116926814
3-[2-(4-methoxyphenyl)ethylsulfinyl]butanoic acid
CID 66115946
3-(5-bromo-2-hydroxyphenyl)-N-cyclohexyl-3-(4-methoxyphenyl)propanamide
CID 45135151
(3S)-3-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24832880
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
4,4-difluoro-3-(4-methoxyphenyl)butanoic acid
CID 115037588
2-(4-methoxyphenyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94843836
(2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]propanoic acid
CID 42254545
2-(hydroxymethyl)-4-[2-(4-methoxyphenyl)ethyl]phenol
CID 70230717

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-3-(4-methoxyphenyl)propanoic acid (CID 102501166) is 3-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-3-(4-methoxyphenyl)propanoic acid is COc1ccc(C(CC(=O)O)c2cc(CCO)ccc2O)cc1.
What is the InChIKey of 3-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is DEARJAGTOMTMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5/c1-23-14-5-3-13(4-6-14)15(11-18(21)22)16-10-12(8-9-19)2-7-17(16)20/h2-7,10,15,19-20H,8-9,11H2,1H3,(H,21,22).
What are the key properties of 3-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-3-(4-methoxyphenyl)propanoic acid?
3-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 316.35 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 102501166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).