1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one

C16H14FNO2 — CID 62963417

IUPAC1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one
SMILESCc1ccn(Cc2ccc(F)c(C#CCO)c2)c(=O)c1
InChIInChI=1S/C16H14FNO2/c1-12-6-7-18(16(20)9-12)11-13-4-5-15(17)14(10-13)3-2-8-19/h4-7,9-10,19H,8,11H2,1H3
InChIKeyJFMLIHQEECBCOI-UHFFFAOYSA-N
MW271.29 g/mol
LogP1.69
Rot. Bonds2

About 1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one

1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one (PubChem CID 62963417) has the molecular formula C16H14FNO2 and a molecular weight of 271.29 g/mol. Its IUPAC name is 1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one.

Molecular Properties

Compound Name1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one
PubChem CID62963417
Molecular FormulaC16H14FNO2
Molecular Weight271.29 g/mol
Exact Mass271.10
IUPAC Name1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one
SMILESCc1ccn(Cc2ccc(F)c(C#CCO)c2)c(=O)c1
InChIInChI=1S/C16H14FNO2/c1-12-6-7-18(16(20)9-12)11-13-4-5-15(17)14(10-13)3-2-8-19/h4-7,9-10,19H,8,11H2,1H3
InChIKeyJFMLIHQEECBCOI-UHFFFAOYSA-N
XLogP1.69
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one?
The IUPAC name of 1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one (CID 62963417) is 1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one.
What is the SMILES notation for 1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one?
The canonical SMILES for 1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one is Cc1ccn(Cc2ccc(F)c(C#CCO)c2)c(=O)c1.
What is the InChIKey of 1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one?
The InChIKey is JFMLIHQEECBCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2/c1-12-6-7-18(16(20)9-12)11-13-4-5-15(17)14(10-13)3-2-8-19/h4-7,9-10,19H,8,11H2,1H3.
What are the key properties of 1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one?
1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one has a molecular weight of 271.29 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one is sourced from PubChem (CID 62963417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).