4-[4-fluoro-2-(hexoxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

C20H23FN2O2 — CID 168584805

IUPAC4-[4-fluoro-2-(hexoxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCCCCCOCc1cc(F)ccc1-c1cc(C)[nH]c(=O)c1C#N
InChIInChI=1S/C20H23FN2O2/c1-3-4-5-6-9-25-13-15-11-16(21)7-8-17(15)18-10-14(2)23-20(24)19(18)12-22/h7-8,10-11H,3-6,9,13H2,1-2H3,(H,23,24)
InChIKeyVAJZJQUTDPBRGD-UHFFFAOYSA-N
MW342.41 g/mol
LogP4.46
Rot. Bonds8

About 4-[4-fluoro-2-(hexoxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

4-[4-fluoro-2-(hexoxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168584805) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is 4-[4-fluoro-2-(hexoxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[4-fluoro-2-(hexoxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID168584805
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Name4-[4-fluoro-2-(hexoxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCCCCCOCc1cc(F)ccc1-c1cc(C)[nH]c(=O)c1C#N
InChIInChI=1S/C20H23FN2O2/c1-3-4-5-6-9-25-13-15-11-16(21)7-8-17(15)18-10-14(2)23-20(24)19(18)12-22/h7-8,10-11H,3-6,9,13H2,1-2H3,(H,23,24)
InChIKeyVAJZJQUTDPBRGD-UHFFFAOYSA-N
XLogP4.46
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 54.46
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-[4-fluoro-2-(hexoxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-[4-fluoro-2-(hexoxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 168584805) is 4-[4-fluoro-2-(hexoxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-[4-fluoro-2-(hexoxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-[4-fluoro-2-(hexoxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is CCCCCCOCc1cc(F)ccc1-c1cc(C)[nH]c(=O)c1C#N.
What is the InChIKey of 4-[4-fluoro-2-(hexoxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is VAJZJQUTDPBRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2/c1-3-4-5-6-9-25-13-15-11-16(21)7-8-17(15)18-10-14(2)23-20(24)19(18)12-22/h7-8,10-11H,3-6,9,13H2,1-2H3,(H,23,24).
What are the key properties of 4-[4-fluoro-2-(hexoxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
4-[4-fluoro-2-(hexoxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 342.41 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(hexoxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168584805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).