1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-prop-2-ynoxypyridin-4-one

C18H19NO4 — CID 84572566

IUPAC1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-prop-2-ynoxypyridin-4-one
SMILESC#CCOc1c(C)n(CCOc2ccc(OC)cc2)ccc1=O
InChIInChI=1S/C18H19NO4/c1-4-12-23-18-14(2)19(10-9-17(18)20)11-13-22-16-7-5-15(21-3)6-8-16/h1,5-10H,11-13H2,2-3H3
InChIKeyYLXWVFZMLJQDIN-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.26
Rot. Bonds7

About 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-prop-2-ynoxypyridin-4-one

1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-prop-2-ynoxypyridin-4-one (PubChem CID 84572566) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-prop-2-ynoxypyridin-4-one.

Molecular Properties

Compound Name1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-prop-2-ynoxypyridin-4-one
PubChem CID84572566
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-prop-2-ynoxypyridin-4-one
SMILESC#CCOc1c(C)n(CCOc2ccc(OC)cc2)ccc1=O
InChIInChI=1S/C18H19NO4/c1-4-12-23-18-14(2)19(10-9-17(18)20)11-13-22-16-7-5-15(21-3)6-8-16/h1,5-10H,11-13H2,2-3H3
InChIKeyYLXWVFZMLJQDIN-UHFFFAOYSA-N
XLogP2.26
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-prop-2-ynoxypyridin-4-one?
The IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-prop-2-ynoxypyridin-4-one (CID 84572566) is 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-prop-2-ynoxypyridin-4-one.
What is the SMILES notation for 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-prop-2-ynoxypyridin-4-one?
The canonical SMILES for 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-prop-2-ynoxypyridin-4-one is C#CCOc1c(C)n(CCOc2ccc(OC)cc2)ccc1=O.
What is the InChIKey of 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-prop-2-ynoxypyridin-4-one?
The InChIKey is YLXWVFZMLJQDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-4-12-23-18-14(2)19(10-9-17(18)20)11-13-22-16-7-5-15(21-3)6-8-16/h1,5-10H,11-13H2,2-3H3.
What are the key properties of 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-prop-2-ynoxypyridin-4-one?
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-prop-2-ynoxypyridin-4-one has a molecular weight of 313.35 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-prop-2-ynoxypyridin-4-one is sourced from PubChem (CID 84572566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).