ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-1-methyl-6-oxo-2-propan-2-ylpyridine-3-carboxylate

C19H22FNO4 — CID 14726081

IUPACethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-1-methyl-6-oxo-2-propan-2-ylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)c(CO)c(=O)n(C)c1C(C)C
InChIInChI=1S/C19H22FNO4/c1-5-25-19(24)16-15(12-6-8-13(20)9-7-12)14(10-22)18(23)21(4)17(16)11(2)3/h6-9,11,22H,5,10H2,1-4H3
InChIKeyAARXLALXCVUGFX-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.98
Rot. Bonds5

About ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-1-methyl-6-oxo-2-propan-2-ylpyridine-3-carboxylate

ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-1-methyl-6-oxo-2-propan-2-ylpyridine-3-carboxylate (PubChem CID 14726081) has the molecular formula C19H22FNO4 and a molecular weight of 347.39 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-1-methyl-6-oxo-2-propan-2-ylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-1-methyl-6-oxo-2-propan-2-ylpyridine-3-carboxylate
PubChem CID14726081
Molecular FormulaC19H22FNO4
Molecular Weight347.39 g/mol
Exact Mass347.15
IUPAC Nameethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-1-methyl-6-oxo-2-propan-2-ylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)c(CO)c(=O)n(C)c1C(C)C
InChIInChI=1S/C19H22FNO4/c1-5-25-19(24)16-15(12-6-8-13(20)9-7-12)14(10-22)18(23)21(4)17(16)11(2)3/h6-9,11,22H,5,10H2,1-4H3
InChIKeyAARXLALXCVUGFX-UHFFFAOYSA-N
XLogP2.98
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.98
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)-1-methyl-6-oxo-2-propan-2-ylpyridine-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-1-methyl-6-oxo-2-propan-2-ylpyridine-3-carboxylate (CID 14726081) is ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-1-methyl-6-oxo-2-propan-2-ylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-1-methyl-6-oxo-2-propan-2-ylpyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-1-methyl-6-oxo-2-propan-2-ylpyridine-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)c(CO)c(=O)n(C)c1C(C)C.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-1-methyl-6-oxo-2-propan-2-ylpyridine-3-carboxylate?
The InChIKey is AARXLALXCVUGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO4/c1-5-25-19(24)16-15(12-6-8-13(20)9-7-12)14(10-22)18(23)21(4)17(16)11(2)3/h6-9,11,22H,5,10H2,1-4H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-1-methyl-6-oxo-2-propan-2-ylpyridine-3-carboxylate?
ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-1-methyl-6-oxo-2-propan-2-ylpyridine-3-carboxylate has a molecular weight of 347.39 g/mol, XLogP of 2.98, 5 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)-1-methyl-6-oxo-2-propan-2-ylpyridine-3-carboxylate is sourced from PubChem (CID 14726081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).