dimethyl 1-[2-(4-hydroxyphenyl)ethyl]-4-oxopyridine-3,5-dicarboxylate

C17H17NO6 — CID 17339236

IUPACdimethyl 1-[2-(4-hydroxyphenyl)ethyl]-4-oxopyridine-3,5-dicarboxylate
SMILESCOC(=O)c1cn(CCc2ccc(O)cc2)cc(C(=O)OC)c1=O
InChIInChI=1S/C17H17NO6/c1-23-16(21)13-9-18(10-14(15(13)20)17(22)24-2)8-7-11-3-5-12(19)6-4-11/h3-6,9-10,19H,7-8H2,1-2H3
InChIKeyPGROJOIRICNOMJ-UHFFFAOYSA-N
MW331.32 g/mol
LogP1.37
Rot. Bonds5

About dimethyl 1-[2-(4-hydroxyphenyl)ethyl]-4-oxopyridine-3,5-dicarboxylate

dimethyl 1-[2-(4-hydroxyphenyl)ethyl]-4-oxopyridine-3,5-dicarboxylate (PubChem CID 17339236) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is dimethyl 1-[2-(4-hydroxyphenyl)ethyl]-4-oxopyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(4-hydroxyphenyl)ethyl]-4-oxopyridine-3,5-dicarboxylate
PubChem CID17339236
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Namedimethyl 1-[2-(4-hydroxyphenyl)ethyl]-4-oxopyridine-3,5-dicarboxylate
SMILESCOC(=O)c1cn(CCc2ccc(O)cc2)cc(C(=O)OC)c1=O
InChIInChI=1S/C17H17NO6/c1-23-16(21)13-9-18(10-14(15(13)20)17(22)24-2)8-7-11-3-5-12(19)6-4-11/h3-6,9-10,19H,7-8H2,1-2H3
InChIKeyPGROJOIRICNOMJ-UHFFFAOYSA-N
XLogP1.37
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(4-hydroxyphenyl)ethyl]-4-oxopyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(4-hydroxyphenyl)ethyl]-4-oxopyridine-3,5-dicarboxylate (CID 17339236) is dimethyl 1-[2-(4-hydroxyphenyl)ethyl]-4-oxopyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(4-hydroxyphenyl)ethyl]-4-oxopyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(4-hydroxyphenyl)ethyl]-4-oxopyridine-3,5-dicarboxylate is COC(=O)c1cn(CCc2ccc(O)cc2)cc(C(=O)OC)c1=O.
What is the InChIKey of dimethyl 1-[2-(4-hydroxyphenyl)ethyl]-4-oxopyridine-3,5-dicarboxylate?
The InChIKey is PGROJOIRICNOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6/c1-23-16(21)13-9-18(10-14(15(13)20)17(22)24-2)8-7-11-3-5-12(19)6-4-11/h3-6,9-10,19H,7-8H2,1-2H3.
What are the key properties of dimethyl 1-[2-(4-hydroxyphenyl)ethyl]-4-oxopyridine-3,5-dicarboxylate?
dimethyl 1-[2-(4-hydroxyphenyl)ethyl]-4-oxopyridine-3,5-dicarboxylate has a molecular weight of 331.32 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(4-hydroxyphenyl)ethyl]-4-oxopyridine-3,5-dicarboxylate is sourced from PubChem (CID 17339236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).