ethyl 5-(2-ethoxycarbonyl-3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate

C19H23NO6 — CID 15947730

IUPACethyl 5-(2-ethoxycarbonyl-3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C(CC1(C(=O)OCC)CC(c2ccccc2)=NO1)C(C)=O
InChIInChI=1S/C19H23NO6/c1-4-24-17(22)15(13(3)21)11-19(18(23)25-5-2)12-16(20-26-19)14-9-7-6-8-10-14/h6-10,15H,4-5,11-12H2,1-3H3
InChIKeyQWUXBZHKPMJKBX-UHFFFAOYSA-N
MW361.39 g/mol
LogP2.27
Rot. Bonds8

About ethyl 5-(2-ethoxycarbonyl-3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate

ethyl 5-(2-ethoxycarbonyl-3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 15947730) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is ethyl 5-(2-ethoxycarbonyl-3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-ethoxycarbonyl-3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate
PubChem CID15947730
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Nameethyl 5-(2-ethoxycarbonyl-3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C(CC1(C(=O)OCC)CC(c2ccccc2)=NO1)C(C)=O
InChIInChI=1S/C19H23NO6/c1-4-24-17(22)15(13(3)21)11-19(18(23)25-5-2)12-16(20-26-19)14-9-7-6-8-10-14/h6-10,15H,4-5,11-12H2,1-3H3
InChIKeyQWUXBZHKPMJKBX-UHFFFAOYSA-N
XLogP2.27
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4S,5S)-3-(3-fluorophenyl)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylate
CID 154718888
tert-butyl (4S,5S)-3-(2-fluorophenyl)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylate
CID 154718889
4,5-Isoxazoledicarboxylic acid, 4,5-dihydro-3-phenyl-, dimethyl ester, cis-
CID 140266
methyl 5-acetyl-3-(3,5-difluorophenyl)-4H-1,2-oxazole-5-carboxylate
CID 118268996
(3-methoxy-3-oxopropyl) 3-(3,5-difluorophenyl)-5-ethyl-4H-1,2-oxazole-5-carboxylate
CID 139410697
diethyl 3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5,5-dicarboxylate
CID 164852893
diethyl 3-(4-fluorophenyl)-4H-1,2-oxazole-5,5-dicarboxylate
CID 164852901
ethyl 5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxylate
CID 14921236
ethyl 5-(3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate
CID 15947731
ethyl (4R)-5-acetyl-3-(hydroxymethyl)-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-5-carboxylate
CID 135029173
tert-butyl (4S,5S)-5-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-phenyl-4H-1,2-oxazole-5-carboxylate
CID 139125464
tert-butyl (4S,5S)-5-hydroxy-3-phenyl-4-propyl-4H-1,2-oxazole-5-carboxylate
CID 154718885

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-ethoxycarbonyl-3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 5-(2-ethoxycarbonyl-3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate (CID 15947730) is ethyl 5-(2-ethoxycarbonyl-3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 5-(2-ethoxycarbonyl-3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 5-(2-ethoxycarbonyl-3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate is CCOC(=O)C(CC1(C(=O)OCC)CC(c2ccccc2)=NO1)C(C)=O.
What is the InChIKey of ethyl 5-(2-ethoxycarbonyl-3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is QWUXBZHKPMJKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6/c1-4-24-17(22)15(13(3)21)11-19(18(23)25-5-2)12-16(20-26-19)14-9-7-6-8-10-14/h6-10,15H,4-5,11-12H2,1-3H3.
What are the key properties of ethyl 5-(2-ethoxycarbonyl-3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate?
ethyl 5-(2-ethoxycarbonyl-3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 361.39 g/mol, XLogP of 2.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-ethoxycarbonyl-3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 15947730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).