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

C16H16FNO3 — CID 178117673

IUPACmethyl 3-(4-fluorophenyl)-2-oxo-5-propan-2-yl-1H-pyridine-4-carboxylate
SMILESCOC(=O)c1c(C(C)C)c[nH]c(=O)c1-c1ccc(F)cc1
InChIInChI=1S/C16H16FNO3/c1-9(2)12-8-18-15(19)13(14(12)16(20)21-3)10-4-6-11(17)7-5-10/h4-9H,1-3H3,(H,18,19)
InChIKeyQEEVJPANJIDWIS-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.09
Rot. Bonds3

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

methyl 3-(4-fluorophenyl)-2-oxo-5-propan-2-yl-1H-pyridine-4-carboxylate (PubChem CID 178117673) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-2-oxo-5-propan-2-yl-1H-pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-2-oxo-5-propan-2-yl-1H-pyridine-4-carboxylate
PubChem CID178117673
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Namemethyl 3-(4-fluorophenyl)-2-oxo-5-propan-2-yl-1H-pyridine-4-carboxylate
SMILESCOC(=O)c1c(C(C)C)c[nH]c(=O)c1-c1ccc(F)cc1
InChIInChI=1S/C16H16FNO3/c1-9(2)12-8-18-15(19)13(14(12)16(20)21-3)10-4-6-11(17)7-5-10/h4-9H,1-3H3,(H,18,19)
InChIKeyQEEVJPANJIDWIS-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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-2-oxo-5-propan-2-yl-1H-pyridine-4-carboxylate?
The IUPAC name of methyl 3-(4-fluorophenyl)-2-oxo-5-propan-2-yl-1H-pyridine-4-carboxylate (CID 178117673) is methyl 3-(4-fluorophenyl)-2-oxo-5-propan-2-yl-1H-pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-2-oxo-5-propan-2-yl-1H-pyridine-4-carboxylate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-2-oxo-5-propan-2-yl-1H-pyridine-4-carboxylate is COC(=O)c1c(C(C)C)c[nH]c(=O)c1-c1ccc(F)cc1.
What is the InChIKey of methyl 3-(4-fluorophenyl)-2-oxo-5-propan-2-yl-1H-pyridine-4-carboxylate?
The InChIKey is QEEVJPANJIDWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-9(2)12-8-18-15(19)13(14(12)16(20)21-3)10-4-6-11(17)7-5-10/h4-9H,1-3H3,(H,18,19).
What are the key properties of methyl 3-(4-fluorophenyl)-2-oxo-5-propan-2-yl-1H-pyridine-4-carboxylate?
methyl 3-(4-fluorophenyl)-2-oxo-5-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 3-(4-fluorophenyl)-2-oxo-5-propan-2-yl-1H-pyridine-4-carboxylate is sourced from PubChem (CID 178117673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).