ethyl 4-[2-(4-fluorophenyl)-3,4-dihydroxy-5-methyl-6-oxo-1-pyridinyl]butanoate

C18H20FNO5 — CID 67709052

IUPACethyl 4-[2-(4-fluorophenyl)-3,4-dihydroxy-5-methyl-6-oxo-1-pyridinyl]butanoate
SMILESCCOC(=O)CCCn1c(-c2ccc(F)cc2)c(O)c(O)c(C)c1=O
InChIInChI=1S/C18H20FNO5/c1-3-25-14(21)5-4-10-20-15(12-6-8-13(19)9-7-12)17(23)16(22)11(2)18(20)24/h6-9,22-23H,3-5,10H2,1-2H3
InChIKeyYWSLDPKSPWITCV-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.72
Rot. Bonds6

About ethyl 4-[2-(4-fluorophenyl)-3,4-dihydroxy-5-methyl-6-oxo-1-pyridinyl]butanoate

ethyl 4-[2-(4-fluorophenyl)-3,4-dihydroxy-5-methyl-6-oxo-1-pyridinyl]butanoate (PubChem CID 67709052) has the molecular formula C18H20FNO5 and a molecular weight of 349.36 g/mol. Its IUPAC name is ethyl 4-[2-(4-fluorophenyl)-3,4-dihydroxy-5-methyl-6-oxo-1-pyridinyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-fluorophenyl)-3,4-dihydroxy-5-methyl-6-oxo-1-pyridinyl]butanoate
PubChem CID67709052
Molecular FormulaC18H20FNO5
Molecular Weight349.36 g/mol
Exact Mass349.13
IUPAC Nameethyl 4-[2-(4-fluorophenyl)-3,4-dihydroxy-5-methyl-6-oxo-1-pyridinyl]butanoate
SMILESCCOC(=O)CCCn1c(-c2ccc(F)cc2)c(O)c(O)c(C)c1=O
InChIInChI=1S/C18H20FNO5/c1-3-25-14(21)5-4-10-20-15(12-6-8-13(19)9-7-12)17(23)16(22)11(2)18(20)24/h6-9,22-23H,3-5,10H2,1-2H3
InChIKeyYWSLDPKSPWITCV-UHFFFAOYSA-N
XLogP2.72
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-fluorophenyl)-3,4-dihydroxy-5-methyl-6-oxo-1-pyridinyl]butanoate?
The IUPAC name of ethyl 4-[2-(4-fluorophenyl)-3,4-dihydroxy-5-methyl-6-oxo-1-pyridinyl]butanoate (CID 67709052) is ethyl 4-[2-(4-fluorophenyl)-3,4-dihydroxy-5-methyl-6-oxo-1-pyridinyl]butanoate.
What is the SMILES notation for ethyl 4-[2-(4-fluorophenyl)-3,4-dihydroxy-5-methyl-6-oxo-1-pyridinyl]butanoate?
The canonical SMILES for ethyl 4-[2-(4-fluorophenyl)-3,4-dihydroxy-5-methyl-6-oxo-1-pyridinyl]butanoate is CCOC(=O)CCCn1c(-c2ccc(F)cc2)c(O)c(O)c(C)c1=O.
What is the InChIKey of ethyl 4-[2-(4-fluorophenyl)-3,4-dihydroxy-5-methyl-6-oxo-1-pyridinyl]butanoate?
The InChIKey is YWSLDPKSPWITCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO5/c1-3-25-14(21)5-4-10-20-15(12-6-8-13(19)9-7-12)17(23)16(22)11(2)18(20)24/h6-9,22-23H,3-5,10H2,1-2H3.
What are the key properties of ethyl 4-[2-(4-fluorophenyl)-3,4-dihydroxy-5-methyl-6-oxo-1-pyridinyl]butanoate?
ethyl 4-[2-(4-fluorophenyl)-3,4-dihydroxy-5-methyl-6-oxo-1-pyridinyl]butanoate has a molecular weight of 349.36 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-fluorophenyl)-3,4-dihydroxy-5-methyl-6-oxo-1-pyridinyl]butanoate is sourced from PubChem (CID 67709052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).