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

C20H21FN2O4 — CID 19115279

IUPAC5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
SMILESCCCn1c(O)c(C(=O)C(CC)Oc2ccccc2F)c(C)c(C#N)c1=O
InChIInChI=1S/C20H21FN2O4/c1-4-10-23-19(25)13(11-22)12(3)17(20(23)26)18(24)15(5-2)27-16-9-7-6-8-14(16)21/h6-9,15,26H,4-5,10H2,1-3H3
InChIKeyFTCIRFVPNQPDAD-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.32
Rot. Bonds7

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

5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 19115279) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is 5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
PubChem CID19115279
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC Name5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
SMILESCCCn1c(O)c(C(=O)C(CC)Oc2ccccc2F)c(C)c(C#N)c1=O
InChIInChI=1S/C20H21FN2O4/c1-4-10-23-19(25)13(11-22)12(3)17(20(23)26)18(24)15(5-2)27-16-9-7-6-8-14(16)21/h6-9,15,26H,4-5,10H2,1-3H3
InChIKeyFTCIRFVPNQPDAD-UHFFFAOYSA-N
XLogP3.32
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 54076862
CID 54076862
CID 71548057
CID 71548057
CID 71548058
CID 71548058
CID 71548060
CID 71548060
CID 19114951
CID 19114951
CID 19114988
CID 19114988
CID 19114989
CID 19114989
CID 19115015
CID 19115015
CID 19115016
CID 19115016
CID 19115028
CID 19115028
CID 19115083
CID 19115083
CID 19115121
CID 19115121

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?
The IUPAC name of 5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile (CID 19115279) is 5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?
The canonical SMILES for 5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is CCCn1c(O)c(C(=O)C(CC)Oc2ccccc2F)c(C)c(C#N)c1=O.
What is the InChIKey of 5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?
The InChIKey is FTCIRFVPNQPDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4/c1-4-10-23-19(25)13(11-22)12(3)17(20(23)26)18(24)15(5-2)27-16-9-7-6-8-14(16)21/h6-9,15,26H,4-5,10H2,1-3H3.
What are the key properties of 5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile?
5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 372.40 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-fluorophenoxy)butanoyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 19115279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).