diethyl 2-(1-ethoxy-2-phenoxy-2-pyridin-2-ylethyl)propanedioate

C22H27NO6 — CID 14652938

IUPACdiethyl 2-(1-ethoxy-2-phenoxy-2-pyridin-2-ylethyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(OCC)C(Oc1ccccc1)c1ccccn1
InChIInChI=1S/C22H27NO6/c1-4-26-20(18(21(24)27-5-2)22(25)28-6-3)19(17-14-10-11-15-23-17)29-16-12-8-7-9-13-16/h7-15,18-20H,4-6H2,1-3H3
InChIKeyNWNBLTWHMZWMIN-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.35
Rot. Bonds11

About diethyl 2-(1-ethoxy-2-phenoxy-2-pyridin-2-ylethyl)propanedioate

diethyl 2-(1-ethoxy-2-phenoxy-2-pyridin-2-ylethyl)propanedioate (PubChem CID 14652938) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is diethyl 2-(1-ethoxy-2-phenoxy-2-pyridin-2-ylethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1-ethoxy-2-phenoxy-2-pyridin-2-ylethyl)propanedioate
PubChem CID14652938
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Namediethyl 2-(1-ethoxy-2-phenoxy-2-pyridin-2-ylethyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(OCC)C(Oc1ccccc1)c1ccccn1
InChIInChI=1S/C22H27NO6/c1-4-26-20(18(21(24)27-5-2)22(25)28-6-3)19(17-14-10-11-15-23-17)29-16-12-8-7-9-13-16/h7-15,18-20H,4-6H2,1-3H3
InChIKeyNWNBLTWHMZWMIN-UHFFFAOYSA-N
XLogP3.35
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-phenyl-2-pyridin-2-ylacetate
CID 10752615
ethyl (2S,3R)-2-amino-3-hydroxy-3-pyridin-2-ylpropanoate
CID 124510790
3-(methylamino)-1-phenoxy-1-pyridin-2-ylpropan-2-ol
CID 90425937
1-(3-ethoxyphenoxy)-1-pyridin-2-ylbutan-2-amine
CID 62338255
2-[(1R)-1-phenoxyethyl]pyridine
CID 15893448
ethyl N-(dipyridin-2-ylmethyl)carbamate
CID 162768521
ethyl 2-[hydroxy(pyridin-2-yl)methyl]prop-2-enoate
CID 15812390
diethyl 2-phenoxybutanedioate
CID 72766015
1-(4-bromo-3-methylphenoxy)-1-pyridin-2-ylbutan-2-amine
CID 83133333
ethyl 2-[[phenyl(pyridin-2-yl)methyl]amino]acetate
CID 60681847
methyl 2-[4-(1-pyridin-2-ylethoxy)phenyl]acetate
CID 117095036
ethyl 2-formamido-3-hydroxy-3-pyridin-2-ylpropanoate
CID 66207149

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1-ethoxy-2-phenoxy-2-pyridin-2-ylethyl)propanedioate?
The IUPAC name of diethyl 2-(1-ethoxy-2-phenoxy-2-pyridin-2-ylethyl)propanedioate (CID 14652938) is diethyl 2-(1-ethoxy-2-phenoxy-2-pyridin-2-ylethyl)propanedioate.
What is the SMILES notation for diethyl 2-(1-ethoxy-2-phenoxy-2-pyridin-2-ylethyl)propanedioate?
The canonical SMILES for diethyl 2-(1-ethoxy-2-phenoxy-2-pyridin-2-ylethyl)propanedioate is CCOC(=O)C(C(=O)OCC)C(OCC)C(Oc1ccccc1)c1ccccn1.
What is the InChIKey of diethyl 2-(1-ethoxy-2-phenoxy-2-pyridin-2-ylethyl)propanedioate?
The InChIKey is NWNBLTWHMZWMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-4-26-20(18(21(24)27-5-2)22(25)28-6-3)19(17-14-10-11-15-23-17)29-16-12-8-7-9-13-16/h7-15,18-20H,4-6H2,1-3H3.
What are the key properties of diethyl 2-(1-ethoxy-2-phenoxy-2-pyridin-2-ylethyl)propanedioate?
diethyl 2-(1-ethoxy-2-phenoxy-2-pyridin-2-ylethyl)propanedioate has a molecular weight of 401.46 g/mol, XLogP of 3.35, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-ethoxy-2-phenoxy-2-pyridin-2-ylethyl)propanedioate is sourced from PubChem (CID 14652938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).