5-[2-(4-fluorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile

C20H21FN2O4 — CID 19115481

IUPAC5-[2-(4-fluorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
SMILESCCCCCn1c(O)c(C(=O)COc2ccc(F)cc2)c(C)c(C#N)c1=O
InChIInChI=1S/C20H21FN2O4/c1-3-4-5-10-23-19(25)16(11-22)13(2)18(20(23)26)17(24)12-27-15-8-6-14(21)7-9-15/h6-9,26H,3-5,10,12H2,1-2H3
InChIKeyRJSHOXIVWBFSNI-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.33
Rot. Bonds8

About 5-[2-(4-fluorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile

5-[2-(4-fluorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile (PubChem CID 19115481) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is 5-[2-(4-fluorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(4-fluorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
PubChem CID19115481
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC Name5-[2-(4-fluorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
SMILESCCCCCn1c(O)c(C(=O)COc2ccc(F)cc2)c(C)c(C#N)c1=O
InChIInChI=1S/C20H21FN2O4/c1-3-4-5-10-23-19(25)16(11-22)13(2)18(20(23)26)17(24)12-27-15-8-6-14(21)7-9-15/h6-9,26H,3-5,10,12H2,1-2H3
InChIKeyRJSHOXIVWBFSNI-UHFFFAOYSA-N
XLogP3.33
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Hydroxy-6-oxo-1-[3-(2-phenoxyethoxy)propyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 54076862
N-[3-(4-fluorophenoxy)propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide
CID 71548058
N-[3-(3-fluorophenoxy)propyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide
CID 71548060
5-[2-(4-Fluorophenoxy)acetyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 19114951
5-[2-(2-Fluorophenoxy)propanoyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 19114988
5-[2-(4-Fluorophenoxy)propanoyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 19114989
5-[2-(2-Fluorophenoxy)butanoyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 19115015
5-[2-(4-Fluorophenoxy)butanoyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 19115016
6-Hydroxy-1,4-dimethyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile
CID 19115028
1-Ethyl-5-[2-(4-fluorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115083
1-Ethyl-5-[2-(2-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115121
1-Ethyl-5-[2-(4-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115122

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile?
The IUPAC name of 5-[2-(4-fluorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile (CID 19115481) is 5-[2-(4-fluorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-(4-fluorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile?
The canonical SMILES for 5-[2-(4-fluorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile is CCCCCn1c(O)c(C(=O)COc2ccc(F)cc2)c(C)c(C#N)c1=O.
What is the InChIKey of 5-[2-(4-fluorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile?
The InChIKey is RJSHOXIVWBFSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4/c1-3-4-5-10-23-19(25)16(11-22)13(2)18(20(23)26)17(24)12-27-15-8-6-14(21)7-9-15/h6-9,26H,3-5,10,12H2,1-2H3.
What are the key properties of 5-[2-(4-fluorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile?
5-[2-(4-fluorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile has a molecular weight of 372.40 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile is sourced from PubChem (CID 19115481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).