1-[(3,4-difluorophenyl)methyl]-3-[4-[4-(2-oxopropyl)phenoxy]butanoyl]pyridin-2-one

C25H23F2NO4 — CID 159666432

IUPAC1-[(3,4-difluorophenyl)methyl]-3-[4-[4-(2-oxopropyl)phenoxy]butanoyl]pyridin-2-one
SMILESCC(=O)Cc1ccc(OCCCC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)cc1
InChIInChI=1S/C25H23F2NO4/c1-17(29)14-18-6-9-20(10-7-18)32-13-3-5-24(30)21-4-2-12-28(25(21)31)16-19-8-11-22(26)23(27)15-19/h2,4,6-12,15H,3,5,13-14,16H2,1H3
InChIKeyKQCQRVPQMKIPFD-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.35
Rot. Bonds10

About 1-[(3,4-difluorophenyl)methyl]-3-[4-[4-(2-oxopropyl)phenoxy]butanoyl]pyridin-2-one

1-[(3,4-difluorophenyl)methyl]-3-[4-[4-(2-oxopropyl)phenoxy]butanoyl]pyridin-2-one (PubChem CID 159666432) has the molecular formula C25H23F2NO4 and a molecular weight of 439.46 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-3-[4-[4-(2-oxopropyl)phenoxy]butanoyl]pyridin-2-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-3-[4-[4-(2-oxopropyl)phenoxy]butanoyl]pyridin-2-one
PubChem CID159666432
Molecular FormulaC25H23F2NO4
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Name1-[(3,4-difluorophenyl)methyl]-3-[4-[4-(2-oxopropyl)phenoxy]butanoyl]pyridin-2-one
SMILESCC(=O)Cc1ccc(OCCCC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)cc1
InChIInChI=1S/C25H23F2NO4/c1-17(29)14-18-6-9-20(10-7-18)32-13-3-5-24(30)21-4-2-12-28(25(21)31)16-19-8-11-22(26)23(27)15-19/h2,4,6-12,15H,3,5,13-14,16H2,1H3
InChIKeyKQCQRVPQMKIPFD-UHFFFAOYSA-N
XLogP4.35
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-oxobutoxy]-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazol-2-one
CID 147186883
1-[(3,4-difluorophenyl)methyl]-3-[8-(4-methoxypyrimidin-2-yl)octanoyl]pyridin-2-one
CID 159743186
ethene;6-[4-oxo-4-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]butoxy]-1,3-dihydroindol-2-one
CID 159651260
3-[6-(7H-cyclopenta[b]pyridin-5-yl)hexanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one
CID 157396591
1-[(3-chloro-4-fluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid
CID 103038423
1-[(3,4-difluorophenyl)methyl]-4-(4-ethoxyphenyl)pyrazine-2,3-dione
CID 95917552
1-[(3,4-difluorophenyl)methyl]-N-[3-methyl-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]butan-2-yl]-2-oxopyridine-3-carboxamide
CID 134185883
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[2-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)propyl]pyridine-3-carboxamide
CID 147069175
methyl 4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxylate
CID 58443085
3-[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]-N-propyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 159469347
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017879
1-[(3,4-difluorophenyl)methyl]-N-[(4-ethoxyquinolin-6-yl)methyl]-2-oxopyridine-3-carboxamide
CID 67477836

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-[4-[4-(2-oxopropyl)phenoxy]butanoyl]pyridin-2-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-[4-[4-(2-oxopropyl)phenoxy]butanoyl]pyridin-2-one (CID 159666432) is 1-[(3,4-difluorophenyl)methyl]-3-[4-[4-(2-oxopropyl)phenoxy]butanoyl]pyridin-2-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-3-[4-[4-(2-oxopropyl)phenoxy]butanoyl]pyridin-2-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-3-[4-[4-(2-oxopropyl)phenoxy]butanoyl]pyridin-2-one is CC(=O)Cc1ccc(OCCCC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)cc1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-3-[4-[4-(2-oxopropyl)phenoxy]butanoyl]pyridin-2-one?
The InChIKey is KQCQRVPQMKIPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NO4/c1-17(29)14-18-6-9-20(10-7-18)32-13-3-5-24(30)21-4-2-12-28(25(21)31)16-19-8-11-22(26)23(27)15-19/h2,4,6-12,15H,3,5,13-14,16H2,1H3.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-3-[4-[4-(2-oxopropyl)phenoxy]butanoyl]pyridin-2-one?
1-[(3,4-difluorophenyl)methyl]-3-[4-[4-(2-oxopropyl)phenoxy]butanoyl]pyridin-2-one has a molecular weight of 439.46 g/mol, XLogP of 4.35, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-3-[4-[4-(2-oxopropyl)phenoxy]butanoyl]pyridin-2-one is sourced from PubChem (CID 159666432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).