ethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]-3-phenylpropanoate

C27H24FNO4S — CID 70337861

IUPACethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)c1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)=O)cc2)o1
InChIInChI=1S/C27H24FNO4S/c1-3-32-27(30)23(17-18-7-5-4-6-8-18)26-29-24(19-9-13-21(28)14-10-19)25(33-26)20-11-15-22(16-12-20)34(2)31/h4-16,23H,3,17H2,1-2H3
InChIKeyQZQUTRYTHORJOU-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.77
Rot. Bonds8

About ethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]-3-phenylpropanoate

ethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]-3-phenylpropanoate (PubChem CID 70337861) has the molecular formula C27H24FNO4S and a molecular weight of 477.56 g/mol. Its IUPAC name is ethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]-3-phenylpropanoate
PubChem CID70337861
Molecular FormulaC27H24FNO4S
Molecular Weight477.56 g/mol
Exact Mass477.14
IUPAC Nameethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)c1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)=O)cc2)o1
InChIInChI=1S/C27H24FNO4S/c1-3-32-27(30)23(17-18-7-5-4-6-8-18)26-29-24(19-9-13-21(28)14-10-19)25(33-26)20-11-15-22(16-12-20)34(2)31/h4-16,23H,3,17H2,1-2H3
InChIKeyQZQUTRYTHORJOU-UHFFFAOYSA-N
XLogP5.77
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-cyclohexa-1,5-dien-1-yl-2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-oxazol-2-yl]propanoate
CID 142836888
2-(4,5-diphenyl-1,3-oxazol-2-yl)nonanoic acid
CID 54508468
ethyl 2-(2-chlorophenyl)-3-phenylpropanoate
CID 169227908
propan-2-yl 2-(4,5-diphenyl-1,3-oxazol-2-yl)-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate
CID 19779474
ethyl 2-(4,5-diphenyl-1,3-oxazol-2-yl)acetate
CID 14971801
2-(4,5-diphenyl-1,3-oxazol-2-yl)-N,N-dimethyl-3-[3-(2-oxoethoxy)phenyl]propanamide
CID 57108115
ethyl (2S)-2-[(4-fluorophenyl)methyl]butanoate
CID 155002155
ethyl 2-(4-fluorophenyl)sulfinylbutanoate
CID 64661886
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
ethyl 2-amino-3-[3-(4-fluorophenyl)phenyl]propanoate
CID 170884879
ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate
CID 69209130
ethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-phenylpropanoate
CID 59992179

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]-3-phenylpropanoate (CID 70337861) is ethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)c1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)=O)cc2)o1.
What is the InChIKey of ethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]-3-phenylpropanoate?
The InChIKey is QZQUTRYTHORJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO4S/c1-3-32-27(30)23(17-18-7-5-4-6-8-18)26-29-24(19-9-13-21(28)14-10-19)25(33-26)20-11-15-22(16-12-20)34(2)31/h4-16,23H,3,17H2,1-2H3.
What are the key properties of ethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]-3-phenylpropanoate?
ethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]-3-phenylpropanoate has a molecular weight of 477.56 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]-3-phenylpropanoate is sourced from PubChem (CID 70337861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).