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

C21H26FNO4 — CID 19810947

IUPACethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-6-oxo-1,2-di(propan-2-yl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)c(CO)c(=O)n(C(C)C)c1C(C)C
InChIInChI=1S/C21H26FNO4/c1-6-27-21(26)18-17(14-7-9-15(22)10-8-14)16(11-24)20(25)23(13(4)5)19(18)12(2)3/h7-10,12-13,24H,6,11H2,1-5H3
InChIKeyMFGOLFXWFJEPQL-UHFFFAOYSA-N
MW375.44 g/mol
LogP4.03
Rot. Bonds6

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

ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-6-oxo-1,2-di(propan-2-yl)pyridine-3-carboxylate (PubChem CID 19810947) has the molecular formula C21H26FNO4 and a molecular weight of 375.44 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-6-oxo-1,2-di(propan-2-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-6-oxo-1,2-di(propan-2-yl)pyridine-3-carboxylate
PubChem CID19810947
Molecular FormulaC21H26FNO4
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Nameethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-6-oxo-1,2-di(propan-2-yl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)c(CO)c(=O)n(C(C)C)c1C(C)C
InChIInChI=1S/C21H26FNO4/c1-6-27-21(26)18-17(14-7-9-15(22)10-8-14)16(11-24)20(25)23(13(4)5)19(18)12(2)3/h7-10,12-13,24H,6,11H2,1-5H3
InChIKeyMFGOLFXWFJEPQL-UHFFFAOYSA-N
XLogP4.03
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-6-oxo-1,2-di(propan-2-yl)pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-6-oxo-1,2-di(propan-2-yl)pyridine-3-carboxylate (CID 19810947) is ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-6-oxo-1,2-di(propan-2-yl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-6-oxo-1,2-di(propan-2-yl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-6-oxo-1,2-di(propan-2-yl)pyridine-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)c(CO)c(=O)n(C(C)C)c1C(C)C.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-6-oxo-1,2-di(propan-2-yl)pyridine-3-carboxylate?
The InChIKey is MFGOLFXWFJEPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO4/c1-6-27-21(26)18-17(14-7-9-15(22)10-8-14)16(11-24)20(25)23(13(4)5)19(18)12(2)3/h7-10,12-13,24H,6,11H2,1-5H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-6-oxo-1,2-di(propan-2-yl)pyridine-3-carboxylate?
ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-6-oxo-1,2-di(propan-2-yl)pyridine-3-carboxylate has a molecular weight of 375.44 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-6-oxo-1,2-di(propan-2-yl)pyridine-3-carboxylate is sourced from PubChem (CID 19810947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).