ethyl 6-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3-phenylmethoxypyridine-4-carboxylate

C22H27NO6 — CID 23000159

IUPACethyl 6-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3-phenylmethoxypyridine-4-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)OC(C)(C)C)c(=O)c1OCc1ccccc1
InChIInChI=1S/C22H27NO6/c1-6-27-21(26)17-12-15(2)23(13-18(24)29-22(3,4)5)20(25)19(17)28-14-16-10-8-7-9-11-16/h7-12H,6,13-14H2,1-5H3
InChIKeyHRZWPAPALYSKLG-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.25
Rot. Bonds7

About ethyl 6-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3-phenylmethoxypyridine-4-carboxylate

ethyl 6-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3-phenylmethoxypyridine-4-carboxylate (PubChem CID 23000159) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is ethyl 6-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3-phenylmethoxypyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3-phenylmethoxypyridine-4-carboxylate
PubChem CID23000159
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Nameethyl 6-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3-phenylmethoxypyridine-4-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)OC(C)(C)C)c(=O)c1OCc1ccccc1
InChIInChI=1S/C22H27NO6/c1-6-27-21(26)17-12-15(2)23(13-18(24)29-22(3,4)5)20(25)19(17)28-14-16-10-8-7-9-11-16/h7-12H,6,13-14H2,1-5H3
InChIKeyHRZWPAPALYSKLG-UHFFFAOYSA-N
XLogP3.25
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3-phenylmethoxypyridine-4-carboxylate?
The IUPAC name of ethyl 6-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3-phenylmethoxypyridine-4-carboxylate (CID 23000159) is ethyl 6-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3-phenylmethoxypyridine-4-carboxylate.
What is the SMILES notation for ethyl 6-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3-phenylmethoxypyridine-4-carboxylate?
The canonical SMILES for ethyl 6-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3-phenylmethoxypyridine-4-carboxylate is CCOC(=O)c1cc(C)n(CC(=O)OC(C)(C)C)c(=O)c1OCc1ccccc1.
What is the InChIKey of ethyl 6-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3-phenylmethoxypyridine-4-carboxylate?
The InChIKey is HRZWPAPALYSKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-6-27-21(26)17-12-15(2)23(13-18(24)29-22(3,4)5)20(25)19(17)28-14-16-10-8-7-9-11-16/h7-12H,6,13-14H2,1-5H3.
What are the key properties of ethyl 6-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3-phenylmethoxypyridine-4-carboxylate?
ethyl 6-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3-phenylmethoxypyridine-4-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3-phenylmethoxypyridine-4-carboxylate is sourced from PubChem (CID 23000159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).