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

C16H19NO4 — CID 15947731

IUPACethyl 5-(3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(CCC(C)=O)CC(c2ccccc2)=NO1
InChIInChI=1S/C16H19NO4/c1-3-20-15(19)16(10-9-12(2)18)11-14(17-21-16)13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3
InChIKeyLOXRRDCIGBJWFU-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.48
Rot. Bonds6

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

ethyl 5-(3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 15947731) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is ethyl 5-(3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate
PubChem CID15947731
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Nameethyl 5-(3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(CCC(C)=O)CC(c2ccccc2)=NO1
InChIInChI=1S/C16H19NO4/c1-3-20-15(19)16(10-9-12(2)18)11-14(17-21-16)13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3
InChIKeyLOXRRDCIGBJWFU-UHFFFAOYSA-N
XLogP2.48
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 5-(3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Isoxazolecarboxylic acid, 4,5-dihydro-3-phenyl-, methyl ester
CID 10774602
[(4S)-4-[(3S,3aR,4S,7aR)-4-acetyloxy-6-methyl-2-oxo-3'-phenylspiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,5'-4H-1,2-oxazole]-5-yl]pentyl] acetate
CID 164626799
5-Isoxazolecarboxylic acid, 4,5-dihydro-3-phenyl-, ethyl ester
CID 12255519
ethyl 5-hydroxy-3-phenyl-4H-1,2-oxazole-5-carboxylate
CID 118345064
Butyl 3-(4-fluorobenzoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 122396304
Methyl 3-[4-(trifluoromethyl)phenyl]-4-(4-methoxy-4-methylpentyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 129839613
Ethyl 3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 131847519
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
ethyl 3-(p-tolyl)-5,6-dihydro-4H-oxazine-6-carboxylate
CID 25197668
Methyl 7-phenyl-5-oxa-6-azaspiro[2.4]hept-6-ene-4-carboxylate
CID 134859988
ethyl 5-hydroxy-3-(4-methylphenyl)-4H-1,2-oxazole-5-carboxylate
CID 134999523

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 5-(3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate (CID 15947731) is ethyl 5-(3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 5-(3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 5-(3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate is CCOC(=O)C1(CCC(C)=O)CC(c2ccccc2)=NO1.
What is the InChIKey of ethyl 5-(3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is LOXRRDCIGBJWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-3-20-15(19)16(10-9-12(2)18)11-14(17-21-16)13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3.
What are the key properties of ethyl 5-(3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate?
ethyl 5-(3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-oxobutyl)-3-phenyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 15947731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).