methyl 5-cyano-1-(2-hydroxy-3-phenoxypropyl)-6-oxopyridine-3-carboxylate

C17H16N2O5 — CID 42942065

IUPACmethyl 5-cyano-1-(2-hydroxy-3-phenoxypropyl)-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c(=O)n(CC(O)COc2ccccc2)c1
InChIInChI=1S/C17H16N2O5/c1-23-17(22)13-7-12(8-18)16(21)19(9-13)10-14(20)11-24-15-5-3-2-4-6-15/h2-7,9,14,20H,10-11H2,1H3
InChIKeyADLRGKFUPJQYKW-UHFFFAOYSA-N
MW328.32 g/mol
LogP0.95
Rot. Bonds6

About methyl 5-cyano-1-(2-hydroxy-3-phenoxypropyl)-6-oxopyridine-3-carboxylate

methyl 5-cyano-1-(2-hydroxy-3-phenoxypropyl)-6-oxopyridine-3-carboxylate (PubChem CID 42942065) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is methyl 5-cyano-1-(2-hydroxy-3-phenoxypropyl)-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-1-(2-hydroxy-3-phenoxypropyl)-6-oxopyridine-3-carboxylate
PubChem CID42942065
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Namemethyl 5-cyano-1-(2-hydroxy-3-phenoxypropyl)-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c(=O)n(CC(O)COc2ccccc2)c1
InChIInChI=1S/C17H16N2O5/c1-23-17(22)13-7-12(8-18)16(21)19(9-13)10-14(20)11-24-15-5-3-2-4-6-15/h2-7,9,14,20H,10-11H2,1H3
InChIKeyADLRGKFUPJQYKW-UHFFFAOYSA-N
XLogP0.95
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-cyano-1-(2-hydroxy-3-phenoxypropyl)-6-oxopyridine-3-carboxylate with MolForge

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Related Compounds

methyl 5-cyano-6-oxo-1-[2-(4-propoxyphenoxy)ethyl]pyridine-3-carboxylate
CID 55537711
methyl 5-cyano-1-[(2S)-2,4-dicyanobutyl]-6-oxopyridine-3-carboxylate
CID 32543122
methyl 4-[(2S)-3-(3-formylindol-1-yl)-2-hydroxypropoxy]benzoate
CID 40542272
methyl 5-cyano-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxopyridine-3-carboxylate
CID 55537712
methyl 4-[2-hydroxy-3-(1-oxo-4-phenylphthalazin-2-yl)propoxy]benzoate
CID 46529511
methyl 5-cyano-1-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-6-oxopyridine-3-carboxylate
CID 51887108
methyl 3-(2-hydroxy-2-phenylethoxy)benzoate
CID 109414098
methyl 1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-cyano-6-oxopyridine-3-carboxylate
CID 35500638
methyl 3-(2-hydroxy-3-imidazolidin-1-ylpropoxy)benzoate
CID 118411220
methyl 5-(2-cyanophenyl)-6-oxo-1-phenylpyridine-3-carboxylate
CID 22319231
methyl 5-cyano-1-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl]-6-oxopyridine-3-carboxylate
CID 33231589
3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-1-(2-hydroxy-3-phenoxypropyl)-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-1-(2-hydroxy-3-phenoxypropyl)-6-oxopyridine-3-carboxylate (CID 42942065) is methyl 5-cyano-1-(2-hydroxy-3-phenoxypropyl)-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-1-(2-hydroxy-3-phenoxypropyl)-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-1-(2-hydroxy-3-phenoxypropyl)-6-oxopyridine-3-carboxylate is COC(=O)c1cc(C#N)c(=O)n(CC(O)COc2ccccc2)c1.
What is the InChIKey of methyl 5-cyano-1-(2-hydroxy-3-phenoxypropyl)-6-oxopyridine-3-carboxylate?
The InChIKey is ADLRGKFUPJQYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-23-17(22)13-7-12(8-18)16(21)19(9-13)10-14(20)11-24-15-5-3-2-4-6-15/h2-7,9,14,20H,10-11H2,1H3.
What are the key properties of methyl 5-cyano-1-(2-hydroxy-3-phenoxypropyl)-6-oxopyridine-3-carboxylate?
methyl 5-cyano-1-(2-hydroxy-3-phenoxypropyl)-6-oxopyridine-3-carboxylate has a molecular weight of 328.32 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-1-(2-hydroxy-3-phenoxypropyl)-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 42942065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).