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

C27H26FNO5S — CID 59992179

IUPACethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)C1=NC(c2ccc(F)cc2)C(c2ccc(S(C)(=O)=O)cc2)O1
InChIInChI=1S/C27H26FNO5S/c1-3-33-27(30)23(17-18-7-5-4-6-8-18)26-29-24(19-9-13-21(28)14-10-19)25(34-26)20-11-15-22(16-12-20)35(2,31)32/h4-16,23-25H,3,17H2,1-2H3
InChIKeyXSALXBFPHNVMTC-UHFFFAOYSA-N
MW495.57 g/mol
LogP4.86
Rot. Bonds8

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

ethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-phenylpropanoate (PubChem CID 59992179) has the molecular formula C27H26FNO5S and a molecular weight of 495.57 g/mol. Its IUPAC name is ethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-phenylpropanoate
PubChem CID59992179
Molecular FormulaC27H26FNO5S
Molecular Weight495.57 g/mol
Exact Mass495.15
IUPAC Nameethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)C1=NC(c2ccc(F)cc2)C(c2ccc(S(C)(=O)=O)cc2)O1
InChIInChI=1S/C27H26FNO5S/c1-3-33-27(30)23(17-18-7-5-4-6-8-18)26-29-24(19-9-13-21(28)14-10-19)25(34-26)20-11-15-22(16-12-20)35(2,31)32/h4-16,23-25H,3,17H2,1-2H3
InChIKeyXSALXBFPHNVMTC-UHFFFAOYSA-N
XLogP4.86
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-fluorophenyl)-N-(4-methylsulfonylphenyl)sulfonyl-2-phenylpropanamide
CID 110166005
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ethyl (2R)-2-benzyl-3-oxopentanoate
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ethyl (2S)-2-amino-3-hydroxypropanoate;methylsulfonylbenzene
CID 161451981
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
ethyl (2R)-2-benzyl-3-(methanesulfonamido)propanoate
CID 94215480
ethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]-3-phenylpropanoate
CID 70337861
ethyl 2-(2-chlorophenyl)-3-phenylpropanoate
CID 169227908
ethyl 2-[1-(4-fluorophenyl)-2-methyl-5-methylsulfonyl-4-phenylpyrrol-3-yl]butanoate
CID 68907315
1-(4-methylsulfonylphenyl)-2-phenylethanol
CID 19073233
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
ethyl (2S)-2-[(4-fluorophenyl)methyl]butanoate
CID 155002155

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-phenylpropanoate (CID 59992179) is ethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)C1=NC(c2ccc(F)cc2)C(c2ccc(S(C)(=O)=O)cc2)O1.
What is the InChIKey of ethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-phenylpropanoate?
The InChIKey is XSALXBFPHNVMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO5S/c1-3-33-27(30)23(17-18-7-5-4-6-8-18)26-29-24(19-9-13-21(28)14-10-19)25(34-26)20-11-15-22(16-12-20)35(2,31)32/h4-16,23-25H,3,17H2,1-2H3.
What are the key properties of ethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-phenylpropanoate?
ethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-phenylpropanoate has a molecular weight of 495.57 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-phenylpropanoate is sourced from PubChem (CID 59992179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).