[3-(2-methoxyphenoxy)-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate

C22H20N2O6 — CID 29237

IUPAC[3-(2-methoxyphenoxy)-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate
SMILESCOc1ccccc1OCC(COC(=O)c1cccnc1)OC(=O)c1cccnc1
InChIInChI=1S/C22H20N2O6/c1-27-19-8-2-3-9-20(19)28-14-18(30-22(26)17-7-5-11-24-13-17)15-29-21(25)16-6-4-10-23-12-16/h2-13,18H,14-15H2,1H3
InChIKeyKMOVXPOORWLEPL-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.95
Rot. Bonds9

About [3-(2-methoxyphenoxy)-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate

[3-(2-methoxyphenoxy)-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate (PubChem CID 29237) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is [3-(2-methoxyphenoxy)-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[3-(2-methoxyphenoxy)-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate
PubChem CID29237
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name[3-(2-methoxyphenoxy)-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate
SMILESCOc1ccccc1OCC(COC(=O)c1cccnc1)OC(=O)c1cccnc1
InChIInChI=1S/C22H20N2O6/c1-27-19-8-2-3-9-20(19)28-14-18(30-22(26)17-7-5-11-24-13-17)15-29-21(25)16-6-4-10-23-12-16/h2-13,18H,14-15H2,1H3
InChIKeyKMOVXPOORWLEPL-UHFFFAOYSA-N
XLogP2.95
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
(2-hydroxy-3-phenoxypropyl) pyridine-3-carboxylate
CID 11414636
[2-(2-methylpropoxycarbonyl)phenyl] pyridine-3-carboxylate
CID 2895243
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
ethane;5-methylhexan-3-yl pyridine-3-carboxylate
CID 153333067
3-(2-methoxyphenoxy)-2-pyridin-3-ylpropan-1-amine
CID 112516632
[[amino(pyridin-3-yl)methylidene]amino] 2-methoxybenzoate
CID 4206330
(2-methoxyphenyl)-pyridin-3-ylmethanone
CID 18357321
(111C)methyl pyridine-3-carboxylate
CID 11309537
[3-(2-acetyloxybenzoyl)sulfanyl-2-methylpropyl] pyridine-3-carboxylate
CID 143928369
2-oxopropyl pyridine-3-carboxylate
CID 69192363
[(2-acetyloxyphenyl)-hydroxymethyl] pyridine-3-carboxylate
CID 91570647

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyphenoxy)-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate?
The IUPAC name of [3-(2-methoxyphenoxy)-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate (CID 29237) is [3-(2-methoxyphenoxy)-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate.
What is the SMILES notation for [3-(2-methoxyphenoxy)-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate?
The canonical SMILES for [3-(2-methoxyphenoxy)-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate is COc1ccccc1OCC(COC(=O)c1cccnc1)OC(=O)c1cccnc1.
What is the InChIKey of [3-(2-methoxyphenoxy)-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate?
The InChIKey is KMOVXPOORWLEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-27-19-8-2-3-9-20(19)28-14-18(30-22(26)17-7-5-11-24-13-17)15-29-21(25)16-6-4-10-23-12-16/h2-13,18H,14-15H2,1H3.
What are the key properties of [3-(2-methoxyphenoxy)-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate?
[3-(2-methoxyphenoxy)-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate has a molecular weight of 408.41 g/mol, XLogP of 2.95, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyphenoxy)-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate is sourced from PubChem (CID 29237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).