[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl] acetate

C16H19NO4 — CID 540740

IUPAC[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl] acetate
SMILESCOc1cc(C2=CCN(C(C)=O)CC2)ccc1OC(C)=O
InChIInChI=1S/C16H19NO4/c1-11(18)17-8-6-13(7-9-17)14-4-5-15(21-12(2)19)16(10-14)20-3/h4-6,10H,7-9H2,1-3H3
InChIKeyDRYOTKMYLKQEEC-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.26
Rot. Bonds3

About [4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl] acetate

[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl] acetate (PubChem CID 540740) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is [4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl] acetate
PubChem CID540740
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl] acetate
SMILESCOc1cc(C2=CCN(C(C)=O)CC2)ccc1OC(C)=O
InChIInChI=1S/C16H19NO4/c1-11(18)17-8-6-13(7-9-17)14-4-5-15(21-12(2)19)16(10-14)20-3/h4-6,10H,7-9H2,1-3H3
InChIKeyDRYOTKMYLKQEEC-UHFFFAOYSA-N
XLogP2.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl] acetate?
The IUPAC name of [4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl] acetate (CID 540740) is [4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl] acetate?
The canonical SMILES for [4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl] acetate is COc1cc(C2=CCN(C(C)=O)CC2)ccc1OC(C)=O.
What is the InChIKey of [4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl] acetate?
The InChIKey is DRYOTKMYLKQEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-11(18)17-8-6-13(7-9-17)14-4-5-15(21-12(2)19)16(10-14)20-3/h4-6,10H,7-9H2,1-3H3.
What are the key properties of [4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl] acetate?
[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl] acetate has a molecular weight of 289.33 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl] acetate is sourced from PubChem (CID 540740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).