4-[2-(butan-2-yloxymethyl)-4-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

C18H19FN2O2 — CID 168584776

IUPAC4-[2-(butan-2-yloxymethyl)-4-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCC(C)OCc1cc(F)ccc1-c1cc(C)[nH]c(=O)c1C#N
InChIInChI=1S/C18H19FN2O2/c1-4-12(3)23-10-13-8-14(19)5-6-15(13)16-7-11(2)21-18(22)17(16)9-20/h5-8,12H,4,10H2,1-3H3,(H,21,22)
InChIKeyWFDHSLJIKOBRJU-UHFFFAOYSA-N
MW314.36 g/mol
LogP3.68
Rot. Bonds5

About 4-[2-(butan-2-yloxymethyl)-4-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

4-[2-(butan-2-yloxymethyl)-4-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168584776) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-[2-(butan-2-yloxymethyl)-4-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[2-(butan-2-yloxymethyl)-4-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID168584776
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name4-[2-(butan-2-yloxymethyl)-4-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCC(C)OCc1cc(F)ccc1-c1cc(C)[nH]c(=O)c1C#N
InChIInChI=1S/C18H19FN2O2/c1-4-12(3)23-10-13-8-14(19)5-6-15(13)16-7-11(2)21-18(22)17(16)9-20/h5-8,12H,4,10H2,1-3H3,(H,21,22)
InChIKeyWFDHSLJIKOBRJU-UHFFFAOYSA-N
XLogP3.68
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Benzyl 5-cyano-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate
CID 9993158
7-[4-(methoxymethyl)phenyl]-1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 44345254
5-ethyl-3-[(2-fluorophenyl)methoxymethyl]-6-methyl-1H-pyridin-2-one
CID 493538
5-ethyl-3-[(3-fluorophenyl)methoxymethyl]-6-methyl-1H-pyridin-2-one
CID 493539
5-ethyl-3-[(4-fluorophenyl)methoxymethyl]-6-methyl-1H-pyridin-2-one
CID 493540
2(1H)-Pyridinone, 4-[(2,4-difluorophenyl)methoxy]-6-methyl-
CID 22051141
4-[(2,4-difluorophenyl)methoxy]-3,6-dimethyl-1H-pyridin-2-one
CID 70955592
7-fluoro-1-[(2-fluoro-6-methylphenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile
CID 71053564
7-fluoro-1-[(2-methylphenyl)methoxy]-3-oxo-2H-isoquinoline-4-carbonitrile
CID 71053638
2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1H-pyridin-3-yl]methyl]benzonitrile
CID 91121446
4-(4-Fluoro-phenyl)-2-oxo-1,5,7,8-tetrahydro-2H-pyrano[4,3-b]pyridine-3-carbonitrile
CID 118589303
5-Ethylidene-3-[2-[1-(4-fluoro-2-methylphenyl)ethenoxy]prop-2-enylidene]pyrrolidin-2-one
CID 123189927

Frequently Asked Questions

What is the IUPAC name of 4-[2-(butan-2-yloxymethyl)-4-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-[2-(butan-2-yloxymethyl)-4-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 168584776) is 4-[2-(butan-2-yloxymethyl)-4-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-[2-(butan-2-yloxymethyl)-4-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-[2-(butan-2-yloxymethyl)-4-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is CCC(C)OCc1cc(F)ccc1-c1cc(C)[nH]c(=O)c1C#N.
What is the InChIKey of 4-[2-(butan-2-yloxymethyl)-4-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is WFDHSLJIKOBRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2/c1-4-12(3)23-10-13-8-14(19)5-6-15(13)16-7-11(2)21-18(22)17(16)9-20/h5-8,12H,4,10H2,1-3H3,(H,21,22).
What are the key properties of 4-[2-(butan-2-yloxymethyl)-4-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
4-[2-(butan-2-yloxymethyl)-4-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 314.36 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butan-2-yloxymethyl)-4-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168584776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).