ethyl 3-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]propanoate

C21H21NO5S — CID 19698612

IUPACethyl 3-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]propanoate
SMILESCCOC(=O)CCc1nc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C21H21NO5S/c1-3-26-19(23)14-13-18-22-20(15-7-5-4-6-8-15)21(27-18)16-9-11-17(12-10-16)28(2,24)25/h4-12H,3,13-14H2,1-2H3
InChIKeyTVCUCMNRTOHEJA-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.91
Rot. Bonds7

About ethyl 3-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]propanoate

ethyl 3-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]propanoate (PubChem CID 19698612) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is ethyl 3-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]propanoate
PubChem CID19698612
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Nameethyl 3-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]propanoate
SMILESCCOC(=O)CCc1nc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C21H21NO5S/c1-3-26-19(23)14-13-18-22-20(15-7-5-4-6-8-15)21(27-18)16-9-11-17(12-10-16)28(2,24)25/h4-12H,3,13-14H2,1-2H3
InChIKeyTVCUCMNRTOHEJA-UHFFFAOYSA-N
XLogP3.91
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]propanoate?
The IUPAC name of ethyl 3-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]propanoate (CID 19698612) is ethyl 3-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]propanoate?
The canonical SMILES for ethyl 3-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]propanoate is CCOC(=O)CCc1nc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)o1.
What is the InChIKey of ethyl 3-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]propanoate?
The InChIKey is TVCUCMNRTOHEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-3-26-19(23)14-13-18-22-20(15-7-5-4-6-8-15)21(27-18)16-9-11-17(12-10-16)28(2,24)25/h4-12H,3,13-14H2,1-2H3.
What are the key properties of ethyl 3-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]propanoate?
ethyl 3-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]propanoate has a molecular weight of 399.47 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]propanoate is sourced from PubChem (CID 19698612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).