1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-ethoxyphenyl)pentan-2-one

C24H26ClNO5S — CID 161351135

IUPAC1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-ethoxyphenyl)pentan-2-one
SMILESCCOc1ccc(CCCC(=O)CS(=O)(=O)Cc2nc(-c3cccc(Cl)c3)oc2C)cc1
InChIInChI=1S/C24H26ClNO5S/c1-3-30-22-12-10-18(11-13-22)6-4-9-21(27)15-32(28,29)16-23-17(2)31-24(26-23)19-7-5-8-20(25)14-19/h5,7-8,10-14H,3-4,6,9,15-16H2,1-2H3
InChIKeyVNYBNTUBGCLDML-UHFFFAOYSA-N
MW475.99 g/mol
LogP5.21
Rot. Bonds11

About 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-ethoxyphenyl)pentan-2-one

1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-ethoxyphenyl)pentan-2-one (PubChem CID 161351135) has the molecular formula C24H26ClNO5S and a molecular weight of 475.99 g/mol. Its IUPAC name is 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-ethoxyphenyl)pentan-2-one.

Molecular Properties

Compound Name1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-ethoxyphenyl)pentan-2-one
PubChem CID161351135
Molecular FormulaC24H26ClNO5S
Molecular Weight475.99 g/mol
Exact Mass475.12
IUPAC Name1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-ethoxyphenyl)pentan-2-one
SMILESCCOc1ccc(CCCC(=O)CS(=O)(=O)Cc2nc(-c3cccc(Cl)c3)oc2C)cc1
InChIInChI=1S/C24H26ClNO5S/c1-3-30-22-12-10-18(11-13-22)6-4-9-21(27)15-32(28,29)16-23-17(2)31-24(26-23)19-7-5-8-20(25)14-19/h5,7-8,10-14H,3-4,6,9,15-16H2,1-2H3
InChIKeyVNYBNTUBGCLDML-UHFFFAOYSA-N
XLogP5.21
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.99
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-ethoxyphenyl)pentan-2-one with MolForge

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Related Compounds

5-(4-chlorophenyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 147847944
1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-phenylpentan-2-one;methane
CID 160775489
N-[(4-chlorophenyl)methyl]-2-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 20876760
5-(4-fluorophenyl)-1-[[2-[4-(methoxymethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 158067966
2-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-cyclopentylacetamide
CID 20876720
ethyl 4-[[2-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]acetyl]amino]piperidine-1-carboxylate
CID 24789561
1-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-6-phenylhexan-2-one
CID 160704211
4-(4-chlorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]butan-2-one
CID 167604260
(3R,4S)-4-[[4-[2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-ethoxycarbonylpyrrolidine-3-carboxylic acid
CID 58977854
1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-fluorophenyl)pentan-2-one;5-(4-fluorophenyl)-1-[[5-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 158024821
1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-4-(4-fluorophenyl)butan-2-one
CID 158304294
1-(2-ethyl-6-methylphenyl)-3-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]propan-2-one
CID 159626458

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-ethoxyphenyl)pentan-2-one?
The IUPAC name of 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-ethoxyphenyl)pentan-2-one (CID 161351135) is 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-ethoxyphenyl)pentan-2-one.
What is the SMILES notation for 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-ethoxyphenyl)pentan-2-one?
The canonical SMILES for 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-ethoxyphenyl)pentan-2-one is CCOc1ccc(CCCC(=O)CS(=O)(=O)Cc2nc(-c3cccc(Cl)c3)oc2C)cc1.
What is the InChIKey of 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-ethoxyphenyl)pentan-2-one?
The InChIKey is VNYBNTUBGCLDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO5S/c1-3-30-22-12-10-18(11-13-22)6-4-9-21(27)15-32(28,29)16-23-17(2)31-24(26-23)19-7-5-8-20(25)14-19/h5,7-8,10-14H,3-4,6,9,15-16H2,1-2H3.
What are the key properties of 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-ethoxyphenyl)pentan-2-one?
1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-ethoxyphenyl)pentan-2-one has a molecular weight of 475.99 g/mol, XLogP of 5.21, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-5-(4-ethoxyphenyl)pentan-2-one is sourced from PubChem (CID 161351135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).