methyl 4-hydroxy-5-[3-methoxy-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-6-oxo-1H-pyridine-3-carboxylate

C20H23NO9 — CID 102565052

IUPACmethyl 4-hydroxy-5-[3-methoxy-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-6-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)CC(c1cc(OC)c(OC)c(OC)c1)c1c(O)c(C(=O)OC)c[nH]c1=O
InChIInChI=1S/C20H23NO9/c1-26-13-6-10(7-14(27-2)18(13)29-4)11(8-15(22)28-3)16-17(23)12(20(25)30-5)9-21-19(16)24/h6-7,9,11H,8H2,1-5H3,(H2,21,23,24)
InChIKeyDEMYATQMHSWBBW-UHFFFAOYSA-N
MW421.40 g/mol
LogP1.59
Rot. Bonds8

About methyl 4-hydroxy-5-[3-methoxy-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-6-oxo-1H-pyridine-3-carboxylate

methyl 4-hydroxy-5-[3-methoxy-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 102565052) has the molecular formula C20H23NO9 and a molecular weight of 421.40 g/mol. Its IUPAC name is methyl 4-hydroxy-5-[3-methoxy-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-5-[3-methoxy-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-6-oxo-1H-pyridine-3-carboxylate
PubChem CID102565052
Molecular FormulaC20H23NO9
Molecular Weight421.40 g/mol
Exact Mass421.14
IUPAC Namemethyl 4-hydroxy-5-[3-methoxy-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-6-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)CC(c1cc(OC)c(OC)c(OC)c1)c1c(O)c(C(=O)OC)c[nH]c1=O
InChIInChI=1S/C20H23NO9/c1-26-13-6-10(7-14(27-2)18(13)29-4)11(8-15(22)28-3)16-17(23)12(20(25)30-5)9-21-19(16)24/h6-7,9,11H,8H2,1-5H3,(H2,21,23,24)
InChIKeyDEMYATQMHSWBBW-UHFFFAOYSA-N
XLogP1.59
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-5-[3-methoxy-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-5-[3-methoxy-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-6-oxo-1H-pyridine-3-carboxylate (CID 102565052) is methyl 4-hydroxy-5-[3-methoxy-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-5-[3-methoxy-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-5-[3-methoxy-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-6-oxo-1H-pyridine-3-carboxylate is COC(=O)CC(c1cc(OC)c(OC)c(OC)c1)c1c(O)c(C(=O)OC)c[nH]c1=O.
What is the InChIKey of methyl 4-hydroxy-5-[3-methoxy-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is DEMYATQMHSWBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO9/c1-26-13-6-10(7-14(27-2)18(13)29-4)11(8-15(22)28-3)16-17(23)12(20(25)30-5)9-21-19(16)24/h6-7,9,11H,8H2,1-5H3,(H2,21,23,24).
What are the key properties of methyl 4-hydroxy-5-[3-methoxy-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-6-oxo-1H-pyridine-3-carboxylate?
methyl 4-hydroxy-5-[3-methoxy-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 421.40 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-5-[3-methoxy-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 102565052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).