ethyl 4-(4-fluorophenyl)-5-methyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate

C18H20FNO3 — CID 20647549

IUPACethyl 4-(4-fluorophenyl)-5-methyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(C)C)[nH]c(=O)c(C)c1-c1ccc(F)cc1
InChIInChI=1S/C18H20FNO3/c1-5-23-18(22)15-14(12-6-8-13(19)9-7-12)11(4)17(21)20-16(15)10(2)3/h6-10H,5H2,1-4H3,(H,20,21)
InChIKeyILJTWEXCCUZSCE-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.79
Rot. Bonds4

About ethyl 4-(4-fluorophenyl)-5-methyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate

ethyl 4-(4-fluorophenyl)-5-methyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate (PubChem CID 20647549) has the molecular formula C18H20FNO3 and a molecular weight of 317.36 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-5-methyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-5-methyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate
PubChem CID20647549
Molecular FormulaC18H20FNO3
Molecular Weight317.36 g/mol
Exact Mass317.14
IUPAC Nameethyl 4-(4-fluorophenyl)-5-methyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(C)C)[nH]c(=O)c(C)c1-c1ccc(F)cc1
InChIInChI=1S/C18H20FNO3/c1-5-23-18(22)15-14(12-6-8-13(19)9-7-12)11(4)17(21)20-16(15)10(2)3/h6-10H,5H2,1-4H3,(H,20,21)
InChIKeyILJTWEXCCUZSCE-UHFFFAOYSA-N
XLogP3.79
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-5-methyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-5-methyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate (CID 20647549) is ethyl 4-(4-fluorophenyl)-5-methyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-5-methyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-5-methyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate is CCOC(=O)c1c(C(C)C)[nH]c(=O)c(C)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-5-methyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate?
The InChIKey is ILJTWEXCCUZSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO3/c1-5-23-18(22)15-14(12-6-8-13(19)9-7-12)11(4)17(21)20-16(15)10(2)3/h6-10H,5H2,1-4H3,(H,20,21).
What are the key properties of ethyl 4-(4-fluorophenyl)-5-methyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate?
ethyl 4-(4-fluorophenyl)-5-methyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate has a molecular weight of 317.36 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-5-methyl-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate is sourced from PubChem (CID 20647549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).