4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]but-3-yn-2-ol

C18H17NO2 — CID 67610462

IUPAC4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]but-3-yn-2-ol
SMILESC=CCOc1ccc(-c2ccc(C#CC(C)O)nc2)cc1
InChIInChI=1S/C18H17NO2/c1-3-12-21-18-10-6-15(7-11-18)16-5-9-17(19-13-16)8-4-14(2)20/h3,5-7,9-11,13-14,20H,1,12H2,2H3
InChIKeyAWKFYJPEGYXPCF-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.05
Rot. Bonds4

About 4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]but-3-yn-2-ol

4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]but-3-yn-2-ol (PubChem CID 67610462) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]but-3-yn-2-ol.

Molecular Properties

Compound Name4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]but-3-yn-2-ol
PubChem CID67610462
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]but-3-yn-2-ol
SMILESC=CCOc1ccc(-c2ccc(C#CC(C)O)nc2)cc1
InChIInChI=1S/C18H17NO2/c1-3-12-21-18-10-6-15(7-11-18)16-5-9-17(19-13-16)8-4-14(2)20/h3,5-7,9-11,13-14,20H,1,12H2,2H3
InChIKeyAWKFYJPEGYXPCF-UHFFFAOYSA-N
XLogP3.05
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]but-3-yn-2-ol?
The IUPAC name of 4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]but-3-yn-2-ol (CID 67610462) is 4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]but-3-yn-2-ol.
What is the SMILES notation for 4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]but-3-yn-2-ol?
The canonical SMILES for 4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]but-3-yn-2-ol is C=CCOc1ccc(-c2ccc(C#CC(C)O)nc2)cc1.
What is the InChIKey of 4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]but-3-yn-2-ol?
The InChIKey is AWKFYJPEGYXPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-3-12-21-18-10-6-15(7-11-18)16-5-9-17(19-13-16)8-4-14(2)20/h3,5-7,9-11,13-14,20H,1,12H2,2H3.
What are the key properties of 4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]but-3-yn-2-ol?
4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]but-3-yn-2-ol has a molecular weight of 279.34 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-prop-2-enoxyphenyl)-2-pyridinyl]but-3-yn-2-ol is sourced from PubChem (CID 67610462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).