methyl 5-(4-fluorophenyl)-2-oxo-3-propan-2-yl-1H-pyridine-4-carboxylate

C16H16FNO3 — CID 178117603

IUPACmethyl 5-(4-fluorophenyl)-2-oxo-3-propan-2-yl-1H-pyridine-4-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)c[nH]c(=O)c1C(C)C
InChIInChI=1S/C16H16FNO3/c1-9(2)13-14(16(20)21-3)12(8-18-15(13)19)10-4-6-11(17)7-5-10/h4-9H,1-3H3,(H,18,19)
InChIKeyRFXKKMWFLAOEMF-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.09
Rot. Bonds3

About methyl 5-(4-fluorophenyl)-2-oxo-3-propan-2-yl-1H-pyridine-4-carboxylate

methyl 5-(4-fluorophenyl)-2-oxo-3-propan-2-yl-1H-pyridine-4-carboxylate (PubChem CID 178117603) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is methyl 5-(4-fluorophenyl)-2-oxo-3-propan-2-yl-1H-pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-fluorophenyl)-2-oxo-3-propan-2-yl-1H-pyridine-4-carboxylate
PubChem CID178117603
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Namemethyl 5-(4-fluorophenyl)-2-oxo-3-propan-2-yl-1H-pyridine-4-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)c[nH]c(=O)c1C(C)C
InChIInChI=1S/C16H16FNO3/c1-9(2)13-14(16(20)21-3)12(8-18-15(13)19)10-4-6-11(17)7-5-10/h4-9H,1-3H3,(H,18,19)
InChIKeyRFXKKMWFLAOEMF-UHFFFAOYSA-N
XLogP3.09
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(4-fluorophenyl)-5-methylidene-2-oxofuran-3-yl]methyl]decanamide
CID 172440712
N-[[4-(4-fluorophenyl)-5-methylidene-2-oxofuran-3-yl]methyl]octanamide
CID 172452685
N-[[4-(4-fluorophenyl)-5-methylidene-2-oxofuran-3-yl]methyl]nonanamide
CID 172456897
N-[[4-(4-fluorophenyl)-5-methylidene-2-oxofuran-3-yl]methyl]hexanamide
CID 172460179
N-[[4-(4-fluorophenyl)-5-methylidene-2-oxofuran-3-yl]methyl]-3-phenylpropanamide
CID 172460548
N-[[4-(4-fluorophenyl)-5-methylidene-2-oxofuran-3-yl]methyl]undecanamide
CID 172463177
N-[[4-(4-fluorophenyl)-5-methylidene-2-oxofuran-3-yl]methyl]dodecanamide
CID 172469381
methyl (4S)-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 45378708
methyl (4S)-4-(4-fluorophenyl)-1,4-dihydropyridine-3-carboxylate
CID 101376087
Methyl 2-(2-phenylethylamino)cyclohexene-1-carboxylate
CID 21597038
(1-Methyl-2-oxo-4-pyridinyl)methyl 3-phenylpropanoate
CID 45901566
ethyl 4-(4-fluorophenyl)-5-methyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate
CID 20647549

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-fluorophenyl)-2-oxo-3-propan-2-yl-1H-pyridine-4-carboxylate?
The IUPAC name of methyl 5-(4-fluorophenyl)-2-oxo-3-propan-2-yl-1H-pyridine-4-carboxylate (CID 178117603) is methyl 5-(4-fluorophenyl)-2-oxo-3-propan-2-yl-1H-pyridine-4-carboxylate.
What is the SMILES notation for methyl 5-(4-fluorophenyl)-2-oxo-3-propan-2-yl-1H-pyridine-4-carboxylate?
The canonical SMILES for methyl 5-(4-fluorophenyl)-2-oxo-3-propan-2-yl-1H-pyridine-4-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)c[nH]c(=O)c1C(C)C.
What is the InChIKey of methyl 5-(4-fluorophenyl)-2-oxo-3-propan-2-yl-1H-pyridine-4-carboxylate?
The InChIKey is RFXKKMWFLAOEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-9(2)13-14(16(20)21-3)12(8-18-15(13)19)10-4-6-11(17)7-5-10/h4-9H,1-3H3,(H,18,19).
What are the key properties of methyl 5-(4-fluorophenyl)-2-oxo-3-propan-2-yl-1H-pyridine-4-carboxylate?
methyl 5-(4-fluorophenyl)-2-oxo-3-propan-2-yl-1H-pyridine-4-carboxylate has a molecular weight of 289.31 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-fluorophenyl)-2-oxo-3-propan-2-yl-1H-pyridine-4-carboxylate is sourced from PubChem (CID 178117603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).