[4-[3-[[5-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)-2-pyridinyl]oxy]propoxy]phenyl] acetate

C23H21N3O5 — CID 59706588

IUPAC[4-[3-[[5-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)-2-pyridinyl]oxy]propoxy]phenyl] acetate
SMILESCC(=O)Oc1ccc(OCCCOc2ccc(-c3cc(C#N)c(=O)[nH]c3C)cn2)cc1
InChIInChI=1S/C23H21N3O5/c1-15-21(12-18(13-24)23(28)26-15)17-4-9-22(25-14-17)30-11-3-10-29-19-5-7-20(8-6-19)31-16(2)27/h4-9,12,14H,3,10-11H2,1-2H3,(H,26,28)
InChIKeyMSGZBGXFPUWMQD-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.39
Rot. Bonds8

About [4-[3-[[5-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)-2-pyridinyl]oxy]propoxy]phenyl] acetate

[4-[3-[[5-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)-2-pyridinyl]oxy]propoxy]phenyl] acetate (PubChem CID 59706588) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is [4-[3-[[5-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)-2-pyridinyl]oxy]propoxy]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-[[5-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)-2-pyridinyl]oxy]propoxy]phenyl] acetate
PubChem CID59706588
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name[4-[3-[[5-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)-2-pyridinyl]oxy]propoxy]phenyl] acetate
SMILESCC(=O)Oc1ccc(OCCCOc2ccc(-c3cc(C#N)c(=O)[nH]c3C)cn2)cc1
InChIInChI=1S/C23H21N3O5/c1-15-21(12-18(13-24)23(28)26-15)17-4-9-22(25-14-17)30-11-3-10-29-19-5-7-20(8-6-19)31-16(2)27/h4-9,12,14H,3,10-11H2,1-2H3,(H,26,28)
InChIKeyMSGZBGXFPUWMQD-UHFFFAOYSA-N
XLogP3.39
TPSA114.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[3-[[5-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)-2-pyridinyl]oxy]propoxy]phenyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

5-[4-(4-aminobutoxy)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile;1-(4-hydroxyphenyl)propan-2-one
CID 157309132
ethyl 3-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]-2-methylpropanoate
CID 70054322
5-[4-[1-[(1-hydroxy-3-phenoxypropyl)amino]propoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 70057680
6-methyl-2-oxo-5-[4-(1H-1,2,4-triazol-5-yl)phenyl]-1H-pyridine-3-carbonitrile
CID 70506016
ethene;6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile
CID 22605028
N-[2-[[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide
CID 70061901
N-[2-[[3-(2-chlorophenoxy)-3-hydroxypropyl]amino]-2-methylpropyl]-4-[4-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)phenoxy]butanamide
CID 70061902
methyl 4-[2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]ethoxy]benzoate
CID 168585645
6-methyl-5-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-2-oxo-1H-pyridine-3-carbonitrile
CID 21297217
5-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile;ethane
CID 166487285
6-[5-(4-cyanophenoxy)pentoxy]pyridine-3-carbonitrile
CID 150538263
(4-octoxyphenyl) 4-(3-cyano-4-hexylphenyl)benzoate
CID 19846915

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[5-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)-2-pyridinyl]oxy]propoxy]phenyl] acetate?
The IUPAC name of [4-[3-[[5-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)-2-pyridinyl]oxy]propoxy]phenyl] acetate (CID 59706588) is [4-[3-[[5-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)-2-pyridinyl]oxy]propoxy]phenyl] acetate.
What is the SMILES notation for [4-[3-[[5-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)-2-pyridinyl]oxy]propoxy]phenyl] acetate?
The canonical SMILES for [4-[3-[[5-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)-2-pyridinyl]oxy]propoxy]phenyl] acetate is CC(=O)Oc1ccc(OCCCOc2ccc(-c3cc(C#N)c(=O)[nH]c3C)cn2)cc1.
What is the InChIKey of [4-[3-[[5-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)-2-pyridinyl]oxy]propoxy]phenyl] acetate?
The InChIKey is MSGZBGXFPUWMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-15-21(12-18(13-24)23(28)26-15)17-4-9-22(25-14-17)30-11-3-10-29-19-5-7-20(8-6-19)31-16(2)27/h4-9,12,14H,3,10-11H2,1-2H3,(H,26,28).
What are the key properties of [4-[3-[[5-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)-2-pyridinyl]oxy]propoxy]phenyl] acetate?
[4-[3-[[5-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)-2-pyridinyl]oxy]propoxy]phenyl] acetate has a molecular weight of 419.44 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[5-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)-2-pyridinyl]oxy]propoxy]phenyl] acetate is sourced from PubChem (CID 59706588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).