ethyl 1-[(3-fluorophenyl)methyl]-5-methyl-4-oxopyridine-3-carboxylate

C16H16FNO3 — CID 58067566

IUPACethyl 1-[(3-fluorophenyl)methyl]-5-methyl-4-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2cccc(F)c2)cc(C)c1=O
InChIInChI=1S/C16H16FNO3/c1-3-21-16(20)14-10-18(8-11(2)15(14)19)9-12-5-4-6-13(17)7-12/h4-8,10H,3,9H2,1-2H3
InChIKeyZDFARPPSKVLGKK-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.52
Rot. Bonds4

About ethyl 1-[(3-fluorophenyl)methyl]-5-methyl-4-oxopyridine-3-carboxylate

ethyl 1-[(3-fluorophenyl)methyl]-5-methyl-4-oxopyridine-3-carboxylate (PubChem CID 58067566) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is ethyl 1-[(3-fluorophenyl)methyl]-5-methyl-4-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-fluorophenyl)methyl]-5-methyl-4-oxopyridine-3-carboxylate
PubChem CID58067566
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Nameethyl 1-[(3-fluorophenyl)methyl]-5-methyl-4-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2cccc(F)c2)cc(C)c1=O
InChIInChI=1S/C16H16FNO3/c1-3-21-16(20)14-10-18(8-11(2)15(14)19)9-12-5-4-6-13(17)7-12/h4-8,10H,3,9H2,1-2H3
InChIKeyZDFARPPSKVLGKK-UHFFFAOYSA-N
XLogP2.52
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-fluorophenyl)methyl]-5-methyl-4-oxopyridine-3-carboxylate?
The IUPAC name of ethyl 1-[(3-fluorophenyl)methyl]-5-methyl-4-oxopyridine-3-carboxylate (CID 58067566) is ethyl 1-[(3-fluorophenyl)methyl]-5-methyl-4-oxopyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(3-fluorophenyl)methyl]-5-methyl-4-oxopyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[(3-fluorophenyl)methyl]-5-methyl-4-oxopyridine-3-carboxylate is CCOC(=O)c1cn(Cc2cccc(F)c2)cc(C)c1=O.
What is the InChIKey of ethyl 1-[(3-fluorophenyl)methyl]-5-methyl-4-oxopyridine-3-carboxylate?
The InChIKey is ZDFARPPSKVLGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-3-21-16(20)14-10-18(8-11(2)15(14)19)9-12-5-4-6-13(17)7-12/h4-8,10H,3,9H2,1-2H3.
What are the key properties of ethyl 1-[(3-fluorophenyl)methyl]-5-methyl-4-oxopyridine-3-carboxylate?
ethyl 1-[(3-fluorophenyl)methyl]-5-methyl-4-oxopyridine-3-carboxylate has a molecular weight of 289.31 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-fluorophenyl)methyl]-5-methyl-4-oxopyridine-3-carboxylate is sourced from PubChem (CID 58067566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).