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

C18H19FN2O2 — CID 168584788

IUPAC4-[2-(butoxymethyl)-4-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCCCOCc1cc(F)ccc1-c1cc(C)[nH]c(=O)c1C#N
InChIInChI=1S/C18H19FN2O2/c1-3-4-7-23-11-13-9-14(19)5-6-15(13)16-8-12(2)21-18(22)17(16)10-20/h5-6,8-9H,3-4,7,11H2,1-2H3,(H,21,22)
InChIKeyNDHYJDRWBHOKBC-UHFFFAOYSA-N
MW314.36 g/mol
LogP3.68
Rot. Bonds6

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

4-[2-(butoxymethyl)-4-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168584788) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-[2-(butoxymethyl)-4-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[2-(butoxymethyl)-4-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID168584788
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name4-[2-(butoxymethyl)-4-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCCCOCc1cc(F)ccc1-c1cc(C)[nH]c(=O)c1C#N
InChIInChI=1S/C18H19FN2O2/c1-3-4-7-23-11-13-9-14(19)5-6-15(13)16-8-12(2)21-18(22)17(16)10-20/h5-6,8-9H,3-4,7,11H2,1-2H3,(H,21,22)
InChIKeyNDHYJDRWBHOKBC-UHFFFAOYSA-N
XLogP3.68
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

Computed Properties (RDKit)

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

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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
ethyl 5-cyano-4-(4-fluorophenyl)-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 127048147
6-nonyl-4-phenylmethoxy-1H-pyridin-2-one
CID 178310753
(4-cyanophenyl)methyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 4851565
3-(benzyloxymethyl)-5-ethyl-6-methyl-1H-pyridin-2-one
CID 493536
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
[4-(trifluoromethyl)phenyl]methyl 5-cyano-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 13537709
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(butoxymethyl)-4-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-[2-(butoxymethyl)-4-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 168584788) is 4-[2-(butoxymethyl)-4-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-[2-(butoxymethyl)-4-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-[2-(butoxymethyl)-4-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is CCCCOCc1cc(F)ccc1-c1cc(C)[nH]c(=O)c1C#N.
What is the InChIKey of 4-[2-(butoxymethyl)-4-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is NDHYJDRWBHOKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2/c1-3-4-7-23-11-13-9-14(19)5-6-15(13)16-8-12(2)21-18(22)17(16)10-20/h5-6,8-9H,3-4,7,11H2,1-2H3,(H,21,22).
What are the key properties of 4-[2-(butoxymethyl)-4-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
4-[2-(butoxymethyl)-4-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 314.36 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butoxymethyl)-4-fluorophenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168584788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).