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

C18H20FNO4 — CID 19810935

IUPACethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(C)C)[nH]c(=O)c(CO)c1-c1ccc(F)cc1
InChIInChI=1S/C18H20FNO4/c1-4-24-18(23)15-14(11-5-7-12(19)8-6-11)13(9-21)17(22)20-16(15)10(2)3/h5-8,10,21H,4,9H2,1-3H3,(H,20,22)
InChIKeyYONGUDLZFJLESE-UHFFFAOYSA-N
MW333.36 g/mol
LogP2.97
Rot. Bonds5

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

ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate (PubChem CID 19810935) has the molecular formula C18H20FNO4 and a molecular weight of 333.36 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate
PubChem CID19810935
Molecular FormulaC18H20FNO4
Molecular Weight333.36 g/mol
Exact Mass333.14
IUPAC Nameethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(C)C)[nH]c(=O)c(CO)c1-c1ccc(F)cc1
InChIInChI=1S/C18H20FNO4/c1-4-24-18(23)15-14(11-5-7-12(19)8-6-11)13(9-21)17(22)20-16(15)10(2)3/h5-8,10,21H,4,9H2,1-3H3,(H,20,22)
InChIKeyYONGUDLZFJLESE-UHFFFAOYSA-N
XLogP2.97
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate (CID 19810935) is ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate is CCOC(=O)c1c(C(C)C)[nH]c(=O)c(CO)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate?
The InChIKey is YONGUDLZFJLESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO4/c1-4-24-18(23)15-14(11-5-7-12(19)8-6-11)13(9-21)17(22)20-16(15)10(2)3/h5-8,10,21H,4,9H2,1-3H3,(H,20,22).
What are the key properties of ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate?
ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate has a molecular weight of 333.36 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate is sourced from PubChem (CID 19810935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).