2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-6-methoxy-1H-pyridin-4-one;1,4-dioxane

C22H31NO6 — CID 166529868

IUPAC2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-6-methoxy-1H-pyridin-4-one;1,4-dioxane
SMILESC1COCCO1.CCc1c(CCc2ccc(OC)c(OC)c2)[nH]c(OC)cc1=O
InChIInChI=1S/C18H23NO4.C4H8O2/c1-5-13-14(19-18(23-4)11-15(13)20)8-6-12-7-9-16(21-2)17(10-12)22-3;1-2-6-4-3-5-1/h7,9-11H,5-6,8H2,1-4H3,(H,19,20);1-4H2
InChIKeyRZWQJRZVYRYKHX-UHFFFAOYSA-N
MW405.49 g/mol
LogP2.78
Rot. Bonds7

About 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-6-methoxy-1H-pyridin-4-one;1,4-dioxane

2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-6-methoxy-1H-pyridin-4-one;1,4-dioxane (PubChem CID 166529868) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-6-methoxy-1H-pyridin-4-one;1,4-dioxane.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-6-methoxy-1H-pyridin-4-one;1,4-dioxane
PubChem CID166529868
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-6-methoxy-1H-pyridin-4-one;1,4-dioxane
SMILESC1COCCO1.CCc1c(CCc2ccc(OC)c(OC)c2)[nH]c(OC)cc1=O
InChIInChI=1S/C18H23NO4.C4H8O2/c1-5-13-14(19-18(23-4)11-15(13)20)8-6-12-7-9-16(21-2)17(10-12)22-3;1-2-6-4-3-5-1/h7,9-11H,5-6,8H2,1-4H3,(H,19,20);1-4H2
InChIKeyRZWQJRZVYRYKHX-UHFFFAOYSA-N
XLogP2.78
TPSA79.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-6-methoxy-1H-pyridin-4-one;1,4-dioxane?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-6-methoxy-1H-pyridin-4-one;1,4-dioxane (CID 166529868) is 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-6-methoxy-1H-pyridin-4-one;1,4-dioxane.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-6-methoxy-1H-pyridin-4-one;1,4-dioxane?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-6-methoxy-1H-pyridin-4-one;1,4-dioxane is C1COCCO1.CCc1c(CCc2ccc(OC)c(OC)c2)[nH]c(OC)cc1=O.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-6-methoxy-1H-pyridin-4-one;1,4-dioxane?
The InChIKey is RZWQJRZVYRYKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4.C4H8O2/c1-5-13-14(19-18(23-4)11-15(13)20)8-6-12-7-9-16(21-2)17(10-12)22-3;1-2-6-4-3-5-1/h7,9-11H,5-6,8H2,1-4H3,(H,19,20);1-4H2.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-6-methoxy-1H-pyridin-4-one;1,4-dioxane?
2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-6-methoxy-1H-pyridin-4-one;1,4-dioxane has a molecular weight of 405.49 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-6-methoxy-1H-pyridin-4-one;1,4-dioxane is sourced from PubChem (CID 166529868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).