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

C19H21NO8 — CID 102564931

IUPACmethyl 5-[1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)CC(c1ccc(OC)c(OC)c1)c1c(O)c(C(=O)OC)c[nH]c1=O
InChIInChI=1S/C19H21NO8/c1-25-13-6-5-10(7-14(13)26-2)11(8-15(21)27-3)16-17(22)12(19(24)28-4)9-20-18(16)23/h5-7,9,11H,8H2,1-4H3,(H2,20,22,23)
InChIKeyBATQUXHPMOXNTC-UHFFFAOYSA-N
MW391.38 g/mol
LogP1.58
Rot. Bonds7

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

methyl 5-[1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 102564931) has the molecular formula C19H21NO8 and a molecular weight of 391.38 g/mol. Its IUPAC name is methyl 5-[1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
PubChem CID102564931
Molecular FormulaC19H21NO8
Molecular Weight391.38 g/mol
Exact Mass391.13
IUPAC Namemethyl 5-[1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)CC(c1ccc(OC)c(OC)c1)c1c(O)c(C(=O)OC)c[nH]c1=O
InChIInChI=1S/C19H21NO8/c1-25-13-6-5-10(7-14(13)26-2)11(8-15(21)27-3)16-17(22)12(19(24)28-4)9-20-18(16)23/h5-7,9,11H,8H2,1-4H3,(H2,20,22,23)
InChIKeyBATQUXHPMOXNTC-UHFFFAOYSA-N
XLogP1.58
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 5-[1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (CID 102564931) is methyl 5-[1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is COC(=O)CC(c1ccc(OC)c(OC)c1)c1c(O)c(C(=O)OC)c[nH]c1=O.
What is the InChIKey of methyl 5-[1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is BATQUXHPMOXNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO8/c1-25-13-6-5-10(7-14(13)26-2)11(8-15(21)27-3)16-17(22)12(19(24)28-4)9-20-18(16)23/h5-7,9,11H,8H2,1-4H3,(H2,20,22,23).
What are the key properties of methyl 5-[1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
methyl 5-[1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 391.38 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 102564931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).