triethyl 4-phenyl-2H-1,3-oxazole-2,5,5-tricarboxylate

C18H21NO7 — CID 15519286

IUPACtriethyl 4-phenyl-2H-1,3-oxazole-2,5,5-tricarboxylate
SMILESCCOC(=O)C1N=C(c2ccccc2)C(C(=O)OCC)(C(=O)OCC)O1
InChIInChI=1S/C18H21NO7/c1-4-23-15(20)14-19-13(12-10-8-7-9-11-12)18(26-14,16(21)24-5-2)17(22)25-6-3/h7-11,14H,4-6H2,1-3H3
InChIKeyPAYSYSLDFDFGFT-UHFFFAOYSA-N
MW363.37 g/mol
LogP1.26
Rot. Bonds7

About triethyl 4-phenyl-2H-1,3-oxazole-2,5,5-tricarboxylate

triethyl 4-phenyl-2H-1,3-oxazole-2,5,5-tricarboxylate (PubChem CID 15519286) has the molecular formula C18H21NO7 and a molecular weight of 363.37 g/mol. Its IUPAC name is triethyl 4-phenyl-2H-1,3-oxazole-2,5,5-tricarboxylate.

Molecular Properties

Compound Nametriethyl 4-phenyl-2H-1,3-oxazole-2,5,5-tricarboxylate
PubChem CID15519286
Molecular FormulaC18H21NO7
Molecular Weight363.37 g/mol
Exact Mass363.13
IUPAC Nametriethyl 4-phenyl-2H-1,3-oxazole-2,5,5-tricarboxylate
SMILESCCOC(=O)C1N=C(c2ccccc2)C(C(=O)OCC)(C(=O)OCC)O1
InChIInChI=1S/C18H21NO7/c1-4-23-15(20)14-19-13(12-10-8-7-9-11-12)18(26-14,16(21)24-5-2)17(22)25-6-3/h7-11,14H,4-6H2,1-3H3
InChIKeyPAYSYSLDFDFGFT-UHFFFAOYSA-N
XLogP1.26
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,3-oxazole-2-carboxylate
CID 138977569
1-[(5-Oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 164677149
2-Ethyl-2-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]butanoic acid
CID 164678711
Ethyl 4-hydroxy-5-oxo-3-phenyl-1,2-oxazole-4-carboxylate
CID 337525
(6R)-6-(methoxymethyl)-3,6-dimethyl-5-phenyl-3H-1,4-oxazin-2-one
CID 25177954
(3R,6R)-6-(methoxymethyl)-3,6-dimethyl-5-phenyl-3-prop-2-enyl-1,4-oxazin-2-one
CID 25178797
(3S,6R)-6-(methoxymethyl)-3,6-dimethyl-5-phenyl-3-prop-2-enyl-1,4-oxazin-2-one
CID 25178798
(6R)-3-benzyl-6-(methoxymethyl)-6-methyl-5-phenyl-3H-1,4-oxazin-2-one
CID 102031964
Tert-butyl 2-oxo-4-phenyl-2,5-dihydrooxazole-5-carboxylate
CID 21396855
Methyl 2,5-dihydro-2-oxo-4-phenyl-5-oxazolecarboxylate
CID 21396863
diethyl 3-phenyl-4H-1,2-oxazole-5,5-dicarboxylate
CID 164852885
methyl 2-[(2S,5S)-2-tert-butyl-4-phenyl-2,5-dihydro-1,3-oxazol-5-yl]acetate
CID 10636124

Frequently Asked Questions

What is the IUPAC name of triethyl 4-phenyl-2H-1,3-oxazole-2,5,5-tricarboxylate?
The IUPAC name of triethyl 4-phenyl-2H-1,3-oxazole-2,5,5-tricarboxylate (CID 15519286) is triethyl 4-phenyl-2H-1,3-oxazole-2,5,5-tricarboxylate.
What is the SMILES notation for triethyl 4-phenyl-2H-1,3-oxazole-2,5,5-tricarboxylate?
The canonical SMILES for triethyl 4-phenyl-2H-1,3-oxazole-2,5,5-tricarboxylate is CCOC(=O)C1N=C(c2ccccc2)C(C(=O)OCC)(C(=O)OCC)O1.
What is the InChIKey of triethyl 4-phenyl-2H-1,3-oxazole-2,5,5-tricarboxylate?
The InChIKey is PAYSYSLDFDFGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO7/c1-4-23-15(20)14-19-13(12-10-8-7-9-11-12)18(26-14,16(21)24-5-2)17(22)25-6-3/h7-11,14H,4-6H2,1-3H3.
What are the key properties of triethyl 4-phenyl-2H-1,3-oxazole-2,5,5-tricarboxylate?
triethyl 4-phenyl-2H-1,3-oxazole-2,5,5-tricarboxylate has a molecular weight of 363.37 g/mol, XLogP of 1.26, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 4-phenyl-2H-1,3-oxazole-2,5,5-tricarboxylate is sourced from PubChem (CID 15519286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).