ethyl 2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate

C22H25NO5S — CID 118478475

IUPACethyl 2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
SMILESCCOC(=O)C(C)(CC1CC(c2ccc(-c3ccccc3)cc2)=NO1)S(C)(=O)=O
InChIInChI=1S/C22H25NO5S/c1-4-27-21(24)22(2,29(3,25)26)15-19-14-20(23-28-19)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-13,19H,4,14-15H2,1-3H3
InChIKeyWQLPRMYRTQAHOB-UHFFFAOYSA-N
MW415.51 g/mol
LogP3.60
Rot. Bonds7

About ethyl 2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate

ethyl 2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate (PubChem CID 118478475) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is ethyl 2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
PubChem CID118478475
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Nameethyl 2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
SMILESCCOC(=O)C(C)(CC1CC(c2ccc(-c3ccccc3)cc2)=NO1)S(C)(=O)=O
InChIInChI=1S/C22H25NO5S/c1-4-27-21(24)22(2,29(3,25)26)15-19-14-20(23-28-19)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-13,19H,4,14-15H2,1-3H3
InChIKeyWQLPRMYRTQAHOB-UHFFFAOYSA-N
XLogP3.60
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-[(E)-prop-1-enyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 118478468
ethyl (2R)-3-[(5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 118478511
N-hydroxy-2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanamide
CID 118469100
ethyl 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 118469206
benzyl 2-methyl-2-methylsulfonyl-3-[3-(4-thiophen-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 123238530
benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 140770184
ethyl 3-[3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 118469136
ethyl 2-methyl-2-methylsulfonyl-3-[3-(5-prop-1-ynyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 118478481
N-hydroxy-3-[(5R)-3-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 126545620
(2R)-N-hydroxy-3-[(5R)-3-[4-[4-[(1R)-1-hydroxyethyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 118478506
3-[3-[4-(3,5-difluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 123670571
3-[3-(4-cyclopropylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118469275

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate?
The IUPAC name of ethyl 2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate (CID 118478475) is ethyl 2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate?
The canonical SMILES for ethyl 2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate is CCOC(=O)C(C)(CC1CC(c2ccc(-c3ccccc3)cc2)=NO1)S(C)(=O)=O.
What is the InChIKey of ethyl 2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate?
The InChIKey is WQLPRMYRTQAHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-4-27-21(24)22(2,29(3,25)26)15-19-14-20(23-28-19)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-13,19H,4,14-15H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate?
ethyl 2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate has a molecular weight of 415.51 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate is sourced from PubChem (CID 118478475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).