2-[4-[3-[4-(dihydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid

C20H24O5 — CID 69490227

IUPAC2-[4-[3-[4-(dihydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid
SMILESCCc1cc(CCCc2ccc(C(O)O)cc2)ccc1OCC(=O)O
InChIInChI=1S/C20H24O5/c1-2-16-12-15(8-11-18(16)25-13-19(21)22)5-3-4-14-6-9-17(10-7-14)20(23)24/h6-12,20,23-24H,2-5,13H2,1H3,(H,21,22)
InChIKeyWFJMIQPCBJRQGO-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.87
Rot. Bonds9

About 2-[4-[3-[4-(dihydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid

2-[4-[3-[4-(dihydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid (PubChem CID 69490227) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-[4-[3-[4-(dihydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[4-(dihydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid
PubChem CID69490227
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name2-[4-[3-[4-(dihydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid
SMILESCCc1cc(CCCc2ccc(C(O)O)cc2)ccc1OCC(=O)O
InChIInChI=1S/C20H24O5/c1-2-16-12-15(8-11-18(16)25-13-19(21)22)5-3-4-14-6-9-17(10-7-14)20(23)24/h6-12,20,23-24H,2-5,13H2,1H3,(H,21,22)
InChIKeyWFJMIQPCBJRQGO-UHFFFAOYSA-N
XLogP2.87
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-[3,4-bis(hydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid
CID 69490222
2-[2-ethyl-4-(hydroxymethyl)phenoxy]acetic acid
CID 18448337
2-(4-heptyl-2-methoxyphenoxy)acetic acid
CID 154352108
2-[2-methyl-4-(6-methylheptyl)phenoxy]acetic acid
CID 175457388
2-(4-octylphenoxy)acetic acid
CID 27145
2-[2-(carboxymethoxy)-4-propan-2-ylphenoxy]acetic acid
CID 20697686
2-(4-chloro-2-tetradecylphenoxy)acetic acid;hydrochloride
CID 70523873
[2-(2-ethylhexyl)-4-nonylphenyl] hydrogen carbonate
CID 150283154
2-(2-dodecylphenoxy)acetic acid
CID 572415
3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid
CID 121016138
2-(5-ethyl-2-propan-2-ylphenoxy)acetic acid
CID 143022622
2-[4-(3-phenylpropyl)phenoxy]acetic acid
CID 101304204

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(dihydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3-[4-(dihydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid (CID 69490227) is 2-[4-[3-[4-(dihydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-[4-(dihydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-[4-(dihydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid is CCc1cc(CCCc2ccc(C(O)O)cc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[3-[4-(dihydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid?
The InChIKey is WFJMIQPCBJRQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5/c1-2-16-12-15(8-11-18(16)25-13-19(21)22)5-3-4-14-6-9-17(10-7-14)20(23)24/h6-12,20,23-24H,2-5,13H2,1H3,(H,21,22).
What are the key properties of 2-[4-[3-[4-(dihydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid?
2-[4-[3-[4-(dihydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid has a molecular weight of 344.41 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(dihydroxymethyl)phenyl]propyl]-2-ethylphenoxy]acetic acid is sourced from PubChem (CID 69490227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).