2-[[5-(4-hydroxybut-1-ynyl)-2-pyridinyl]oxy]-5-propylphenol

C18H19NO3 — CID 59191270

IUPAC2-[[5-(4-hydroxybut-1-ynyl)-2-pyridinyl]oxy]-5-propylphenol
SMILESCCCc1ccc(Oc2ccc(C#CCCO)cn2)c(O)c1
InChIInChI=1S/C18H19NO3/c1-2-5-14-7-9-17(16(21)12-14)22-18-10-8-15(13-19-18)6-3-4-11-20/h7-10,12-13,20-21H,2,4-5,11H2,1H3
InChIKeyQYZDSFXMQGECGK-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.27
Rot. Bonds5

About 2-[[5-(4-hydroxybut-1-ynyl)-2-pyridinyl]oxy]-5-propylphenol

2-[[5-(4-hydroxybut-1-ynyl)-2-pyridinyl]oxy]-5-propylphenol (PubChem CID 59191270) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-[[5-(4-hydroxybut-1-ynyl)-2-pyridinyl]oxy]-5-propylphenol.

Molecular Properties

Compound Name2-[[5-(4-hydroxybut-1-ynyl)-2-pyridinyl]oxy]-5-propylphenol
PubChem CID59191270
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name2-[[5-(4-hydroxybut-1-ynyl)-2-pyridinyl]oxy]-5-propylphenol
SMILESCCCc1ccc(Oc2ccc(C#CCCO)cn2)c(O)c1
InChIInChI=1S/C18H19NO3/c1-2-5-14-7-9-17(16(21)12-14)22-18-10-8-15(13-19-18)6-3-4-11-20/h7-10,12-13,20-21H,2,4-5,11H2,1H3
InChIKeyQYZDSFXMQGECGK-UHFFFAOYSA-N
XLogP3.27
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-hydroxybut-1-ynyl)-2-pyridinyl]oxy]-5-propylphenol?
The IUPAC name of 2-[[5-(4-hydroxybut-1-ynyl)-2-pyridinyl]oxy]-5-propylphenol (CID 59191270) is 2-[[5-(4-hydroxybut-1-ynyl)-2-pyridinyl]oxy]-5-propylphenol.
What is the SMILES notation for 2-[[5-(4-hydroxybut-1-ynyl)-2-pyridinyl]oxy]-5-propylphenol?
The canonical SMILES for 2-[[5-(4-hydroxybut-1-ynyl)-2-pyridinyl]oxy]-5-propylphenol is CCCc1ccc(Oc2ccc(C#CCCO)cn2)c(O)c1.
What is the InChIKey of 2-[[5-(4-hydroxybut-1-ynyl)-2-pyridinyl]oxy]-5-propylphenol?
The InChIKey is QYZDSFXMQGECGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-2-5-14-7-9-17(16(21)12-14)22-18-10-8-15(13-19-18)6-3-4-11-20/h7-10,12-13,20-21H,2,4-5,11H2,1H3.
What are the key properties of 2-[[5-(4-hydroxybut-1-ynyl)-2-pyridinyl]oxy]-5-propylphenol?
2-[[5-(4-hydroxybut-1-ynyl)-2-pyridinyl]oxy]-5-propylphenol has a molecular weight of 297.35 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-hydroxybut-1-ynyl)-2-pyridinyl]oxy]-5-propylphenol is sourced from PubChem (CID 59191270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).