ethyl 1-[(2S)-2-hydroxy-2-phenylethyl]-4-oxo-5-phenoxypyridine-3-carboxylate

C22H21NO5 — CID 95141530

IUPACethyl 1-[(2S)-2-hydroxy-2-phenylethyl]-4-oxo-5-phenoxypyridine-3-carboxylate
SMILESCCOC(=O)c1cn(C[C@@H](O)c2ccccc2)cc(Oc2ccccc2)c1=O
InChIInChI=1S/C22H21NO5/c1-2-27-22(26)18-13-23(14-19(24)16-9-5-3-6-10-16)15-20(21(18)25)28-17-11-7-4-8-12-17/h3-13,15,19,24H,2,14H2,1H3/t19-/m1/s1
InChIKeyXXJNBMBYLDQLQH-LJQANCHMSA-N
MW379.41 g/mol
LogP3.55
Rot. Bonds7

About ethyl 1-[(2S)-2-hydroxy-2-phenylethyl]-4-oxo-5-phenoxypyridine-3-carboxylate

ethyl 1-[(2S)-2-hydroxy-2-phenylethyl]-4-oxo-5-phenoxypyridine-3-carboxylate (PubChem CID 95141530) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is ethyl 1-[(2S)-2-hydroxy-2-phenylethyl]-4-oxo-5-phenoxypyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-2-hydroxy-2-phenylethyl]-4-oxo-5-phenoxypyridine-3-carboxylate
PubChem CID95141530
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Nameethyl 1-[(2S)-2-hydroxy-2-phenylethyl]-4-oxo-5-phenoxypyridine-3-carboxylate
SMILESCCOC(=O)c1cn(C[C@@H](O)c2ccccc2)cc(Oc2ccccc2)c1=O
InChIInChI=1S/C22H21NO5/c1-2-27-22(26)18-13-23(14-19(24)16-9-5-3-6-10-16)15-20(21(18)25)28-17-11-7-4-8-12-17/h3-13,15,19,24H,2,14H2,1H3/t19-/m1/s1
InChIKeyXXJNBMBYLDQLQH-LJQANCHMSA-N
XLogP3.55
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-oxo-5-phenoxy-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyridine-3-carboxylate
CID 50953996
ethyl 4-oxo-5-phenoxy-1-[(1-propylpyrazol-4-yl)methyl]pyridine-3-carboxylate
CID 50970913
ethyl 1-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-4-oxo-5-phenoxypyridine-3-carboxylate
CID 50953951
ethyl 2-carbamoyl-1-[(2S)-2-hydroxy-2-phenylethyl]imidazole-4-carboxylate
CID 124851868
diethyl 3,6-dioxo-2,5-diphenoxycyclohexa-1,4-diene-1,4-dicarboxylate
CID 139043399
ethyl 5-chloro-2-phenoxybenzoate
CID 11652014
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl 5-(2-ethoxyethylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
CID 16749230
ethyl 1-(2-hydroxy-2-phenylethyl)-5-[(2-methoxyphenyl)carbamoylamino]pyrazole-4-carboxylate
CID 16749454
ethyl 2-(hydroxyamino)-5-phenoxybenzoate
CID 90258346
ethyl 4-[(2S)-2-hydroxy-2-phenylethyl]piperazine-1-carboxylate
CID 2106477
ethyl 4-(2-hydroxy-2-phenylethyl)piperazine-1-carboxylate
CID 3269514

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-2-hydroxy-2-phenylethyl]-4-oxo-5-phenoxypyridine-3-carboxylate?
The IUPAC name of ethyl 1-[(2S)-2-hydroxy-2-phenylethyl]-4-oxo-5-phenoxypyridine-3-carboxylate (CID 95141530) is ethyl 1-[(2S)-2-hydroxy-2-phenylethyl]-4-oxo-5-phenoxypyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-2-hydroxy-2-phenylethyl]-4-oxo-5-phenoxypyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-2-hydroxy-2-phenylethyl]-4-oxo-5-phenoxypyridine-3-carboxylate is CCOC(=O)c1cn(C[C@@H](O)c2ccccc2)cc(Oc2ccccc2)c1=O.
What is the InChIKey of ethyl 1-[(2S)-2-hydroxy-2-phenylethyl]-4-oxo-5-phenoxypyridine-3-carboxylate?
The InChIKey is XXJNBMBYLDQLQH-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21NO5/c1-2-27-22(26)18-13-23(14-19(24)16-9-5-3-6-10-16)15-20(21(18)25)28-17-11-7-4-8-12-17/h3-13,15,19,24H,2,14H2,1H3/t19-/m1/s1.
What are the key properties of ethyl 1-[(2S)-2-hydroxy-2-phenylethyl]-4-oxo-5-phenoxypyridine-3-carboxylate?
ethyl 1-[(2S)-2-hydroxy-2-phenylethyl]-4-oxo-5-phenoxypyridine-3-carboxylate has a molecular weight of 379.41 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-2-hydroxy-2-phenylethyl]-4-oxo-5-phenoxypyridine-3-carboxylate is sourced from PubChem (CID 95141530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).