ethyl 3-oxo-4-(3-phenyl-1,2-oxazol-5-yl)butanoate

C15H15NO4 — CID 58032908

IUPACethyl 3-oxo-4-(3-phenyl-1,2-oxazol-5-yl)butanoate
SMILESCCOC(=O)CC(=O)Cc1cc(-c2ccccc2)no1
InChIInChI=1S/C15H15NO4/c1-2-19-15(18)9-12(17)8-13-10-14(16-20-13)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3
InChIKeyCYQDSQRCLHIZGN-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.41
Rot. Bonds6

About ethyl 3-oxo-4-(3-phenyl-1,2-oxazol-5-yl)butanoate

ethyl 3-oxo-4-(3-phenyl-1,2-oxazol-5-yl)butanoate (PubChem CID 58032908) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is ethyl 3-oxo-4-(3-phenyl-1,2-oxazol-5-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-4-(3-phenyl-1,2-oxazol-5-yl)butanoate
PubChem CID58032908
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Nameethyl 3-oxo-4-(3-phenyl-1,2-oxazol-5-yl)butanoate
SMILESCCOC(=O)CC(=O)Cc1cc(-c2ccccc2)no1
InChIInChI=1S/C15H15NO4/c1-2-19-15(18)9-12(17)8-13-10-14(16-20-13)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3
InChIKeyCYQDSQRCLHIZGN-UHFFFAOYSA-N
XLogP2.41
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-[(3-phenyl-1,2-oxazol-5-yl)methylamino]phenyl]prop-2-enoate
CID 86919307
methyl 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]cubane-1-carboxylate
CID 177185415
2-[3-(4-ethoxyphenyl)-1,2-oxazol-5-yl]acetic acid
CID 82295661
(3-phenyl-1,2-oxazol-5-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 30036377
methyl 2-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]acetate
CID 131857629
ethyl 2-methyl-2-[4-[3-(3-phenyl-1,2-oxazol-5-yl)propyl]phenoxy]propanoate
CID 59667385
5-(phenoxymethyl)-3-phenyl-1,2-oxazole
CID 1480808
1-tert-butyl-5-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrazole-3-carboxamide
CID 47056333
(3-phenyl-1,2-oxazol-5-yl)methyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]acetate
CID 55474493
4-(3-phenyl-1,2-oxazol-5-yl)butanoic acid
CID 102036434
(3-phenyl-1,2-oxazol-5-yl)methyl cyclopenta-1,3-diene-1-carboxylate
CID 130348153
2-[(3-phenyl-1,2-oxazol-5-yl)methyl-propylamino]acetic acid
CID 61006913

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-(3-phenyl-1,2-oxazol-5-yl)butanoate?
The IUPAC name of ethyl 3-oxo-4-(3-phenyl-1,2-oxazol-5-yl)butanoate (CID 58032908) is ethyl 3-oxo-4-(3-phenyl-1,2-oxazol-5-yl)butanoate.
What is the SMILES notation for ethyl 3-oxo-4-(3-phenyl-1,2-oxazol-5-yl)butanoate?
The canonical SMILES for ethyl 3-oxo-4-(3-phenyl-1,2-oxazol-5-yl)butanoate is CCOC(=O)CC(=O)Cc1cc(-c2ccccc2)no1.
What is the InChIKey of ethyl 3-oxo-4-(3-phenyl-1,2-oxazol-5-yl)butanoate?
The InChIKey is CYQDSQRCLHIZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-2-19-15(18)9-12(17)8-13-10-14(16-20-13)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3.
What are the key properties of ethyl 3-oxo-4-(3-phenyl-1,2-oxazol-5-yl)butanoate?
ethyl 3-oxo-4-(3-phenyl-1,2-oxazol-5-yl)butanoate has a molecular weight of 273.29 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-(3-phenyl-1,2-oxazol-5-yl)butanoate is sourced from PubChem (CID 58032908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).