methyl 5-cyano-6-oxo-1-[2-(4-propoxyphenoxy)ethyl]pyridine-3-carboxylate

C19H20N2O5 — CID 55537711

IUPACmethyl 5-cyano-6-oxo-1-[2-(4-propoxyphenoxy)ethyl]pyridine-3-carboxylate
SMILESCCCOc1ccc(OCCn2cc(C(=O)OC)cc(C#N)c2=O)cc1
InChIInChI=1S/C19H20N2O5/c1-3-9-25-16-4-6-17(7-5-16)26-10-8-21-13-15(19(23)24-2)11-14(12-20)18(21)22/h4-7,11,13H,3,8-10H2,1-2H3
InChIKeyBDYWUXOMMFGDKA-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.37
Rot. Bonds8

About methyl 5-cyano-6-oxo-1-[2-(4-propoxyphenoxy)ethyl]pyridine-3-carboxylate

methyl 5-cyano-6-oxo-1-[2-(4-propoxyphenoxy)ethyl]pyridine-3-carboxylate (PubChem CID 55537711) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is methyl 5-cyano-6-oxo-1-[2-(4-propoxyphenoxy)ethyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-6-oxo-1-[2-(4-propoxyphenoxy)ethyl]pyridine-3-carboxylate
PubChem CID55537711
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Namemethyl 5-cyano-6-oxo-1-[2-(4-propoxyphenoxy)ethyl]pyridine-3-carboxylate
SMILESCCCOc1ccc(OCCn2cc(C(=O)OC)cc(C#N)c2=O)cc1
InChIInChI=1S/C19H20N2O5/c1-3-9-25-16-4-6-17(7-5-16)26-10-8-21-13-15(19(23)24-2)11-14(12-20)18(21)22/h4-7,11,13H,3,8-10H2,1-2H3
InChIKeyBDYWUXOMMFGDKA-UHFFFAOYSA-N
XLogP2.37
TPSA90.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-cyano-1-(2-hydroxy-3-phenoxypropyl)-6-oxopyridine-3-carboxylate
CID 42942065
methyl 5-cyano-1-[(2S)-2,4-dicyanobutyl]-6-oxopyridine-3-carboxylate
CID 32543122
methyl 1-[2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl]-5-cyano-6-oxopyridine-3-carboxylate
CID 33231892
methyl 1-(2-ethoxyethyl)-5-fluoro-6-oxopyridine-3-carboxylate
CID 178166290
methyl 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-cyano-6-oxopyridine-3-carboxylate
CID 35500638
methyl 3-cyano-2-propoxybenzoate
CID 70107725
methyl 5-cyano-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-oxopyridine-3-carboxylate
CID 33231589
methyl 5-cyano-1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-6-oxopyridine-3-carboxylate
CID 51887108
(4-propoxyphenyl) 3-cyanobenzoate
CID 7747650
methyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-5-cyano-6-oxopyridine-3-carboxylate
CID 55578202
methyl 5-cyano-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyridine-3-carboxylate
CID 55537712
methyl 3-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19177137

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-6-oxo-1-[2-(4-propoxyphenoxy)ethyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-6-oxo-1-[2-(4-propoxyphenoxy)ethyl]pyridine-3-carboxylate (CID 55537711) is methyl 5-cyano-6-oxo-1-[2-(4-propoxyphenoxy)ethyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-6-oxo-1-[2-(4-propoxyphenoxy)ethyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-6-oxo-1-[2-(4-propoxyphenoxy)ethyl]pyridine-3-carboxylate is CCCOc1ccc(OCCn2cc(C(=O)OC)cc(C#N)c2=O)cc1.
What is the InChIKey of methyl 5-cyano-6-oxo-1-[2-(4-propoxyphenoxy)ethyl]pyridine-3-carboxylate?
The InChIKey is BDYWUXOMMFGDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-3-9-25-16-4-6-17(7-5-16)26-10-8-21-13-15(19(23)24-2)11-14(12-20)18(21)22/h4-7,11,13H,3,8-10H2,1-2H3.
What are the key properties of methyl 5-cyano-6-oxo-1-[2-(4-propoxyphenoxy)ethyl]pyridine-3-carboxylate?
methyl 5-cyano-6-oxo-1-[2-(4-propoxyphenoxy)ethyl]pyridine-3-carboxylate has a molecular weight of 356.38 g/mol, XLogP of 2.37, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-6-oxo-1-[2-(4-propoxyphenoxy)ethyl]pyridine-3-carboxylate is sourced from PubChem (CID 55537711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).