dimethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxopyridine-2,3-dicarboxylate

C16H14ClNO6 — CID 177492677

IUPACdimethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxopyridine-2,3-dicarboxylate
SMILESCOC(=O)c1c(O)cc(=O)n(Cc2ccc(Cl)cc2)c1C(=O)OC
InChIInChI=1S/C16H14ClNO6/c1-23-15(21)13-11(19)7-12(20)18(14(13)16(22)24-2)8-9-3-5-10(17)6-4-9/h3-7,19H,8H2,1-2H3
InChIKeyAEHSHZCDQDUBSC-UHFFFAOYSA-N
MW351.74 g/mol
LogP1.83
Rot. Bonds4

About dimethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxopyridine-2,3-dicarboxylate

dimethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxopyridine-2,3-dicarboxylate (PubChem CID 177492677) has the molecular formula C16H14ClNO6 and a molecular weight of 351.74 g/mol. Its IUPAC name is dimethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxopyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxopyridine-2,3-dicarboxylate
PubChem CID177492677
Molecular FormulaC16H14ClNO6
Molecular Weight351.74 g/mol
Exact Mass351.05
IUPAC Namedimethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxopyridine-2,3-dicarboxylate
SMILESCOC(=O)c1c(O)cc(=O)n(Cc2ccc(Cl)cc2)c1C(=O)OC
InChIInChI=1S/C16H14ClNO6/c1-23-15(21)13-11(19)7-12(20)18(14(13)16(22)24-2)8-9-3-5-10(17)6-4-9/h3-7,19H,8H2,1-2H3
InChIKeyAEHSHZCDQDUBSC-UHFFFAOYSA-N
XLogP1.83
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.74
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxopyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxopyridine-2,3-dicarboxylate (CID 177492677) is dimethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxopyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxopyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxopyridine-2,3-dicarboxylate is COC(=O)c1c(O)cc(=O)n(Cc2ccc(Cl)cc2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxopyridine-2,3-dicarboxylate?
The InChIKey is AEHSHZCDQDUBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO6/c1-23-15(21)13-11(19)7-12(20)18(14(13)16(22)24-2)8-9-3-5-10(17)6-4-9/h3-7,19H,8H2,1-2H3.
What are the key properties of dimethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxopyridine-2,3-dicarboxylate?
dimethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxopyridine-2,3-dicarboxylate has a molecular weight of 351.74 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(4-chlorophenyl)methyl]-4-hydroxy-6-oxopyridine-2,3-dicarboxylate is sourced from PubChem (CID 177492677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).