2-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid

C21H26O5 — CID 69490222

IUPAC2-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid
SMILESCCc1cc(CCCc2ccc(CO)c(CO)c2)ccc1OCC(=O)O
InChIInChI=1S/C21H26O5/c1-2-17-10-16(7-9-20(17)26-14-21(24)25)5-3-4-15-6-8-18(12-22)19(11-15)13-23/h6-11,22-23H,2-5,12-14H2,1H3,(H,24,25)
InChIKeyJDWYGQARHLJXIF-UHFFFAOYSA-N
MW358.43 g/mol
LogP2.87
Rot. Bonds10

About 2-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid

2-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid (PubChem CID 69490222) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is 2-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid
PubChem CID69490222
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name2-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid
SMILESCCc1cc(CCCc2ccc(CO)c(CO)c2)ccc1OCC(=O)O
InChIInChI=1S/C21H26O5/c1-2-17-10-16(7-9-20(17)26-14-21(24)25)5-3-4-15-6-8-18(12-22)19(11-15)13-23/h6-11,22-23H,2-5,12-14H2,1H3,(H,24,25)
InChIKeyJDWYGQARHLJXIF-UHFFFAOYSA-N
XLogP2.87
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-ethyl-4-(hydroxymethyl)phenoxy]acetic acid
CID 18448337
2-[4-[3-[4-(dihydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid
CID 69490227
2-(4-heptyl-2-methoxyphenoxy)acetic acid
CID 154352108
2-[4-bromo-2-(hydroxymethyl)phenoxy]acetic acid
CID 894151
(2,4-diethylphenyl)methanol
CID 21414896
2-(5-bromo-2-ethylphenoxy)acetic acid
CID 151411352
3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid
CID 121016138
2-[2-methyl-4-(6-methylheptyl)phenoxy]acetic acid
CID 175457388
1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenoxy]-3-methylbutan-2-ol
CID 10093247
4-[4-(2-amino-2-oxoethoxy)-3-phenylphenyl]butanoic acid
CID 22616574
2-(5-ethyl-2-fluorophenoxy)acetic acid
CID 89304520
2-(4-chloro-2-tetradecylphenoxy)acetic acid;hydrochloride
CID 70523873

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid (CID 69490222) is 2-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid is CCc1cc(CCCc2ccc(CO)c(CO)c2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid?
The InChIKey is JDWYGQARHLJXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5/c1-2-17-10-16(7-9-20(17)26-14-21(24)25)5-3-4-15-6-8-18(12-22)19(11-15)13-23/h6-11,22-23H,2-5,12-14H2,1H3,(H,24,25).
What are the key properties of 2-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid?
2-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid has a molecular weight of 358.43 g/mol, XLogP of 2.87, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid is sourced from PubChem (CID 69490222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).