5-[2-(2,3-dihydroxypropoxy)ethyl]-4-ethyl-6-[3-(pyridin-2-ylmethoxy)phenyl]benzene-1,3-diol

C25H29NO6 — CID 23147569

IUPAC5-[2-(2,3-dihydroxypropoxy)ethyl]-4-ethyl-6-[3-(pyridin-2-ylmethoxy)phenyl]benzene-1,3-diol
SMILESCCc1c(O)cc(O)c(-c2cccc(OCc3ccccn3)c2)c1CCOCC(O)CO
InChIInChI=1S/C25H29NO6/c1-2-21-22(9-11-31-16-19(28)14-27)25(24(30)13-23(21)29)17-6-5-8-20(12-17)32-15-18-7-3-4-10-26-18/h3-8,10,12-13,19,27-30H,2,9,11,14-16H2,1H3
InChIKeyGYPSJZQGSUHSFX-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.21
Rot. Bonds11

About 5-[2-(2,3-dihydroxypropoxy)ethyl]-4-ethyl-6-[3-(pyridin-2-ylmethoxy)phenyl]benzene-1,3-diol

5-[2-(2,3-dihydroxypropoxy)ethyl]-4-ethyl-6-[3-(pyridin-2-ylmethoxy)phenyl]benzene-1,3-diol (PubChem CID 23147569) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is 5-[2-(2,3-dihydroxypropoxy)ethyl]-4-ethyl-6-[3-(pyridin-2-ylmethoxy)phenyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[2-(2,3-dihydroxypropoxy)ethyl]-4-ethyl-6-[3-(pyridin-2-ylmethoxy)phenyl]benzene-1,3-diol
PubChem CID23147569
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name5-[2-(2,3-dihydroxypropoxy)ethyl]-4-ethyl-6-[3-(pyridin-2-ylmethoxy)phenyl]benzene-1,3-diol
SMILESCCc1c(O)cc(O)c(-c2cccc(OCc3ccccn3)c2)c1CCOCC(O)CO
InChIInChI=1S/C25H29NO6/c1-2-21-22(9-11-31-16-19(28)14-27)25(24(30)13-23(21)29)17-6-5-8-20(12-17)32-15-18-7-3-4-10-26-18/h3-8,10,12-13,19,27-30H,2,9,11,14-16H2,1H3
InChIKeyGYPSJZQGSUHSFX-UHFFFAOYSA-N
XLogP3.21
TPSA112.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-5-(2-hydroxyethyl)-6-(3-methoxyphenyl)benzene-1,3-diol
CID 23147378
1-propoxy-4-pyridin-2-ylbutan-2-ol
CID 105112007
1-[3-(pyridin-2-ylmethoxy)phenyl]heptan-2-ol;hydrochloride
CID 21280485
3-(2-methylpropoxy)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]propanamide
CID 55902641
(1R)-1-[3-(2-pyridin-2-ylethoxy)phenyl]ethanol
CID 78934011
3-(pyridin-2-ylmethoxy)benzenethiol
CID 143173628
3-[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropoxy]propane-1,2-diol
CID 132519367
1-(4-aminophenoxy)-3-(2-pyridin-2-ylethoxy)propan-2-ol
CID 62269338
2-[3-(pyridin-2-ylmethoxy)phenoxy]propanamide
CID 75509167
5-[[(4R,5R)-4,5-bis(hydroxymethyl)-1,3-dioxolan-2-yl]methyl]-4-ethyl-6-(3-methoxyphenyl)benzene-1,3-diol
CID 87661781
1-hexoxy-3-(pyridin-2-ylmethylamino)propan-2-ol
CID 60633804
4-(2-phenylethoxy)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]butanamide
CID 55901621

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,3-dihydroxypropoxy)ethyl]-4-ethyl-6-[3-(pyridin-2-ylmethoxy)phenyl]benzene-1,3-diol?
The IUPAC name of 5-[2-(2,3-dihydroxypropoxy)ethyl]-4-ethyl-6-[3-(pyridin-2-ylmethoxy)phenyl]benzene-1,3-diol (CID 23147569) is 5-[2-(2,3-dihydroxypropoxy)ethyl]-4-ethyl-6-[3-(pyridin-2-ylmethoxy)phenyl]benzene-1,3-diol.
What is the SMILES notation for 5-[2-(2,3-dihydroxypropoxy)ethyl]-4-ethyl-6-[3-(pyridin-2-ylmethoxy)phenyl]benzene-1,3-diol?
The canonical SMILES for 5-[2-(2,3-dihydroxypropoxy)ethyl]-4-ethyl-6-[3-(pyridin-2-ylmethoxy)phenyl]benzene-1,3-diol is CCc1c(O)cc(O)c(-c2cccc(OCc3ccccn3)c2)c1CCOCC(O)CO.
What is the InChIKey of 5-[2-(2,3-dihydroxypropoxy)ethyl]-4-ethyl-6-[3-(pyridin-2-ylmethoxy)phenyl]benzene-1,3-diol?
The InChIKey is GYPSJZQGSUHSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO6/c1-2-21-22(9-11-31-16-19(28)14-27)25(24(30)13-23(21)29)17-6-5-8-20(12-17)32-15-18-7-3-4-10-26-18/h3-8,10,12-13,19,27-30H,2,9,11,14-16H2,1H3.
What are the key properties of 5-[2-(2,3-dihydroxypropoxy)ethyl]-4-ethyl-6-[3-(pyridin-2-ylmethoxy)phenyl]benzene-1,3-diol?
5-[2-(2,3-dihydroxypropoxy)ethyl]-4-ethyl-6-[3-(pyridin-2-ylmethoxy)phenyl]benzene-1,3-diol has a molecular weight of 439.51 g/mol, XLogP of 3.21, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,3-dihydroxypropoxy)ethyl]-4-ethyl-6-[3-(pyridin-2-ylmethoxy)phenyl]benzene-1,3-diol is sourced from PubChem (CID 23147569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).