2-[3-(4-hydroxyoxan-4-yl)phenoxy]-1-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]ethanone

C29H27NO7S — CID 22246230

IUPAC2-[3-(4-hydroxyoxan-4-yl)phenoxy]-1-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]ethanone
SMILESCS(=O)(=O)c1ccc(-c2oc(C(=O)COc3cccc(C4(O)CCOCC4)c3)nc2-c2ccccc2)cc1
InChIInChI=1S/C29H27NO7S/c1-38(33,34)24-12-10-21(11-13-24)27-26(20-6-3-2-4-7-20)30-28(37-27)25(31)19-36-23-9-5-8-22(18-23)29(32)14-16-35-17-15-29/h2-13,18,32H,14-17,19H2,1H3
InChIKeyXGBJIOIWTDCEQB-UHFFFAOYSA-N
MW533.60 g/mol
LogP4.67
Rot. Bonds8

About 2-[3-(4-hydroxyoxan-4-yl)phenoxy]-1-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]ethanone

2-[3-(4-hydroxyoxan-4-yl)phenoxy]-1-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]ethanone (PubChem CID 22246230) has the molecular formula C29H27NO7S and a molecular weight of 533.60 g/mol. Its IUPAC name is 2-[3-(4-hydroxyoxan-4-yl)phenoxy]-1-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[3-(4-hydroxyoxan-4-yl)phenoxy]-1-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]ethanone
PubChem CID22246230
Molecular FormulaC29H27NO7S
Molecular Weight533.60 g/mol
Exact Mass533.15
IUPAC Name2-[3-(4-hydroxyoxan-4-yl)phenoxy]-1-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]ethanone
SMILESCS(=O)(=O)c1ccc(-c2oc(C(=O)COc3cccc(C4(O)CCOCC4)c3)nc2-c2ccccc2)cc1
InChIInChI=1S/C29H27NO7S/c1-38(33,34)24-12-10-21(11-13-24)27-26(20-6-3-2-4-7-20)30-28(37-27)25(31)19-36-23-9-5-8-22(18-23)29(32)14-16-35-17-15-29/h2-13,18,32H,14-17,19H2,1H3
InChIKeyXGBJIOIWTDCEQB-UHFFFAOYSA-N
XLogP4.67
TPSA115.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-(4-hydroxyoxan-4-yl)phenoxy]-1-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]ethanone with MolForge

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Related Compounds

4-[2-[2-[[6-(4-hydroxyoxan-4-yl)-2-pyridinyl]methoxy]acetyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
CID 22246336
5-(4-methylsulfonylphenyl)-2-(phenoxymethyl)-4-phenyl-1,3-oxazole
CID 18701821
2-[3-(4-methoxyoxan-4-yl)phenoxy]-1-[1-(4-methylsulfonylphenyl)-5-phenyl-3H-pyrazol-2-yl]ethanone
CID 22246093
2-methyl-5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazole
CID 10041271
4-[2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxymethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
CID 22246115
4-[2-[1-hydroxy-2-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
CID 22246157
4-[4-(4-methylsulfonylphenyl)-5-phenyl-1,3-oxazol-2-yl]butanoic acid
CID 11947956
methyl 2-[3-[(E)-2-cyano-2-(4,5-diphenyl-1,3-oxazol-2-yl)ethenyl]phenoxy]acetate
CID 14971800
4-[2-[2-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]ethyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
CID 22246338
ethyl 3-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]propanoate
CID 19698612
4-(4-methylsulfonylphenyl)-5-phenyl-2-(2-phenylethyl)-1,3-oxazole
CID 18701525
4-[2-[3-[[5-(4-methoxyoxan-4-yl)-3-pyridinyl]oxy]prop-1-ynyl]-4-phenyl-1,3-oxazol-5-yl]benzenesulfonamide
CID 22246292

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-hydroxyoxan-4-yl)phenoxy]-1-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]ethanone?
The IUPAC name of 2-[3-(4-hydroxyoxan-4-yl)phenoxy]-1-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]ethanone (CID 22246230) is 2-[3-(4-hydroxyoxan-4-yl)phenoxy]-1-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]ethanone.
What is the SMILES notation for 2-[3-(4-hydroxyoxan-4-yl)phenoxy]-1-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]ethanone?
The canonical SMILES for 2-[3-(4-hydroxyoxan-4-yl)phenoxy]-1-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]ethanone is CS(=O)(=O)c1ccc(-c2oc(C(=O)COc3cccc(C4(O)CCOCC4)c3)nc2-c2ccccc2)cc1.
What is the InChIKey of 2-[3-(4-hydroxyoxan-4-yl)phenoxy]-1-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]ethanone?
The InChIKey is XGBJIOIWTDCEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO7S/c1-38(33,34)24-12-10-21(11-13-24)27-26(20-6-3-2-4-7-20)30-28(37-27)25(31)19-36-23-9-5-8-22(18-23)29(32)14-16-35-17-15-29/h2-13,18,32H,14-17,19H2,1H3.
What are the key properties of 2-[3-(4-hydroxyoxan-4-yl)phenoxy]-1-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]ethanone?
2-[3-(4-hydroxyoxan-4-yl)phenoxy]-1-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]ethanone has a molecular weight of 533.60 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-hydroxyoxan-4-yl)phenoxy]-1-[5-(4-methylsulfonylphenyl)-4-phenyl-1,3-oxazol-2-yl]ethanone is sourced from PubChem (CID 22246230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).