tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopyridine-1-carboxylate

C18H17F2NO4 — CID 156632011

IUPACtert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopyridine-1-carboxylate
SMILESCc1cc(=O)c(C(=O)c2ccc(F)cc2F)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C18H17F2NO4/c1-10-7-15(22)13(9-21(10)17(24)25-18(2,3)4)16(23)12-6-5-11(19)8-14(12)20/h5-9H,1-4H3
InChIKeyYCYDFWWEHDVVSB-UHFFFAOYSA-N
MW349.33 g/mol
LogP3.45
Rot. Bonds2

About tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopyridine-1-carboxylate

tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopyridine-1-carboxylate (PubChem CID 156632011) has the molecular formula C18H17F2NO4 and a molecular weight of 349.33 g/mol. Its IUPAC name is tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopyridine-1-carboxylate
PubChem CID156632011
Molecular FormulaC18H17F2NO4
Molecular Weight349.33 g/mol
Exact Mass349.11
IUPAC Nametert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopyridine-1-carboxylate
SMILESCc1cc(=O)c(C(=O)c2ccc(F)cc2F)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C18H17F2NO4/c1-10-7-15(22)13(9-21(10)17(24)25-18(2,3)4)16(23)12-6-5-11(19)8-14(12)20/h5-9H,1-4H3
InChIKeyYCYDFWWEHDVVSB-UHFFFAOYSA-N
XLogP3.45
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,4-difluoro-5-methylphenyl)-(2,4-difluorophenyl)methanone
CID 79731832
tert-butyl 6-fluoro-3-methylindole-1-carboxylate
CID 45103063
1-O-tert-butyl 2-O-methyl 4-(2,4-difluorophenyl)pyrrole-1,2-dicarboxylate
CID 129314568
tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopiperidine-1-carboxylate
CID 150751813
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
(2,4-difluorophenyl)-(2-methylfuran-3-yl)methanone
CID 43462661
tert-butyl 7-(2,4-difluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944404
tert-butyl 6-fluoro-3-[methoxy(methyl)carbamoyl]indole-1-carboxylate
CID 155213730
(2,4-difluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 146005353
(2-bromo-4-methylphenyl)-(2,4-difluorophenyl)methanone;ethane
CID 142346677
(2,4-difluorophenyl)-(2,5-dimethylthiophen-3-yl)methanone
CID 43161425
tert-butyl 2-cyano-4-fluoropyrrole-1-carboxylate
CID 141051482

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopyridine-1-carboxylate (CID 156632011) is tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopyridine-1-carboxylate is Cc1cc(=O)c(C(=O)c2ccc(F)cc2F)cn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopyridine-1-carboxylate?
The InChIKey is YCYDFWWEHDVVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO4/c1-10-7-15(22)13(9-21(10)17(24)25-18(2,3)4)16(23)12-6-5-11(19)8-14(12)20/h5-9H,1-4H3.
What are the key properties of tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopyridine-1-carboxylate?
tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopyridine-1-carboxylate has a molecular weight of 349.33 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopyridine-1-carboxylate is sourced from PubChem (CID 156632011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).