methyl 4-[bis(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]benzoate

C21H20N2O6 — CID 54686418

IUPACmethyl 4-[bis(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(C(c2c(O)cc(C)[nH]c2=O)c2c(O)cc(C)[nH]c2=O)cc1
InChIInChI=1S/C21H20N2O6/c1-10-8-14(24)17(19(26)22-10)16(18-15(25)9-11(2)23-20(18)27)12-4-6-13(7-5-12)21(28)29-3/h4-9,16H,1-3H3,(H2,22,24,26)(H2,23,25,27)
InChIKeyDWKKNWCKHIXXNB-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.06
Rot. Bonds4

About methyl 4-[bis(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]benzoate

methyl 4-[bis(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]benzoate (PubChem CID 54686418) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is methyl 4-[bis(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[bis(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]benzoate
PubChem CID54686418
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Namemethyl 4-[bis(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(C(c2c(O)cc(C)[nH]c2=O)c2c(O)cc(C)[nH]c2=O)cc1
InChIInChI=1S/C21H20N2O6/c1-10-8-14(24)17(19(26)22-10)16(18-15(25)9-11(2)23-20(18)27)12-4-6-13(7-5-12)21(28)29-3/h4-9,16H,1-3H3,(H2,22,24,26)(H2,23,25,27)
InChIKeyDWKKNWCKHIXXNB-UHFFFAOYSA-N
XLogP2.06
TPSA132.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[bis(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]benzoate?
The IUPAC name of methyl 4-[bis(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]benzoate (CID 54686418) is methyl 4-[bis(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[bis(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[bis(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]benzoate is COC(=O)c1ccc(C(c2c(O)cc(C)[nH]c2=O)c2c(O)cc(C)[nH]c2=O)cc1.
What is the InChIKey of methyl 4-[bis(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]benzoate?
The InChIKey is DWKKNWCKHIXXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-10-8-14(24)17(19(26)22-10)16(18-15(25)9-11(2)23-20(18)27)12-4-6-13(7-5-12)21(28)29-3/h4-9,16H,1-3H3,(H2,22,24,26)(H2,23,25,27).
What are the key properties of methyl 4-[bis(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]benzoate?
methyl 4-[bis(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]benzoate has a molecular weight of 396.40 g/mol, XLogP of 2.06, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[bis(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]benzoate is sourced from PubChem (CID 54686418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).