3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]but-3-en-2-one

C18H19NO3 — CID 139356628

IUPAC3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]but-3-en-2-one
SMILESC=C(C)C(=O)COCCOc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C18H19NO3/c1-14(2)18(20)13-21-10-11-22-17-7-5-15(6-8-17)16-4-3-9-19-12-16/h3-9,12H,1,10-11,13H2,2H3
InChIKeySHYVISNXOMPIKF-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.29
Rot. Bonds8

About 3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]but-3-en-2-one

3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]but-3-en-2-one (PubChem CID 139356628) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]but-3-en-2-one.

Molecular Properties

Compound Name3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]but-3-en-2-one
PubChem CID139356628
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]but-3-en-2-one
SMILESC=C(C)C(=O)COCCOc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C18H19NO3/c1-14(2)18(20)13-21-10-11-22-17-7-5-15(6-8-17)16-4-3-9-19-12-16/h3-9,12H,1,10-11,13H2,2H3
InChIKeySHYVISNXOMPIKF-UHFFFAOYSA-N
XLogP3.29
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]but-3-en-2-one?
The IUPAC name of 3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]but-3-en-2-one (CID 139356628) is 3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]but-3-en-2-one.
What is the SMILES notation for 3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]but-3-en-2-one?
The canonical SMILES for 3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]but-3-en-2-one is C=C(C)C(=O)COCCOc1ccc(-c2cccnc2)cc1.
What is the InChIKey of 3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]but-3-en-2-one?
The InChIKey is SHYVISNXOMPIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-14(2)18(20)13-21-10-11-22-17-7-5-15(6-8-17)16-4-3-9-19-12-16/h3-9,12H,1,10-11,13H2,2H3.
What are the key properties of 3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]but-3-en-2-one?
3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]but-3-en-2-one has a molecular weight of 297.35 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]but-3-en-2-one is sourced from PubChem (CID 139356628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).