2-[(4-benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid

C23H23NO6 — CID 164678712

IUPAC2-[(4-benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)OC1(Cc2ccccc2)C(=O)ON=C1c1ccccc1
InChIInChI=1S/C23H23NO6/c1-3-22(4-2,19(25)26)20(27)29-23(15-16-11-7-5-8-12-16)18(24-30-21(23)28)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3,(H,25,26)
InChIKeyKYCGLJLALYVHRV-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.36
Rot. Bonds8

About 2-[(4-benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid

2-[(4-benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid (PubChem CID 164678712) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-[(4-benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid
PubChem CID164678712
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name2-[(4-benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)OC1(Cc2ccccc2)C(=O)ON=C1c1ccccc1
InChIInChI=1S/C23H23NO6/c1-3-22(4-2,19(25)26)20(27)29-23(15-16-11-7-5-8-12-16)18(24-30-21(23)28)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3,(H,25,26)
InChIKeyKYCGLJLALYVHRV-UHFFFAOYSA-N
XLogP3.36
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2S)-3-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-ethoxypropanoic acid
CID 25116953
(S)-2-Ethoxy-3-(3-(4,5-dihydro-5-phenethylisoxazol-3-yl)phenyl)propanoic Acid
CID 25116956
(2R)-3-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-ethoxypropanoic acid
CID 25116728
(2R)-2-ethoxy-3-[3-[5-(2-phenylethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid
CID 25116957
tert-butyl (4S,5S)-3-(2-fluorophenyl)-5-hydroxy-4-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate
CID 154718884
(2Z)-2-(3-fluoro-4-methylphenyl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid
CID 89503917
4,4-Diethyl-3-(4-fluorophenyl)-1,2-oxazole-5,5-dicarboxylic acid
CID 175539969
tert-butyl (4S,5S)-5-hydroxy-3-phenyl-4-propyl-4H-1,2-oxazole-5-carboxylate
CID 154718885
1-[(4-Benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 164677148
1-[(5-Oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 164677149
1-[(4-Benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 164677150
2-[(4-Benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid
CID 164678710

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[(4-benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid (CID 164678712) is 2-[(4-benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(4-benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(4-benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid is CCC(CC)(C(=O)O)C(=O)OC1(Cc2ccccc2)C(=O)ON=C1c1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid?
The InChIKey is KYCGLJLALYVHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-3-22(4-2,19(25)26)20(27)29-23(15-16-11-7-5-8-12-16)18(24-30-21(23)28)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3,(H,25,26).
What are the key properties of 2-[(4-benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid?
2-[(4-benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid has a molecular weight of 409.44 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid is sourced from PubChem (CID 164678712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).