1-[3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one

C26H37NO7S — CID 157302746

IUPAC1-[3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one
SMILESCOc1ccc(COCC(C)(C)c2cc(CC(=O)C(C)(C)S(=O)(=O)CC3CCOCC3)on2)cc1
InChIInChI=1S/C26H37NO7S/c1-25(2,18-33-16-19-6-8-21(31-5)9-7-19)23-14-22(34-27-23)15-24(28)26(3,4)35(29,30)17-20-10-12-32-13-11-20/h6-9,14,20H,10-13,15-18H2,1-5H3
InChIKeyQYGILSDBRXDTRJ-UHFFFAOYSA-N
MW507.65 g/mol
LogP3.91
Rot. Bonds12

About 1-[3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one

1-[3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one (PubChem CID 157302746) has the molecular formula C26H37NO7S and a molecular weight of 507.65 g/mol. Its IUPAC name is 1-[3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one.

Molecular Properties

Compound Name1-[3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one
PubChem CID157302746
Molecular FormulaC26H37NO7S
Molecular Weight507.65 g/mol
Exact Mass507.23
IUPAC Name1-[3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one
SMILESCOc1ccc(COCC(C)(C)c2cc(CC(=O)C(C)(C)S(=O)(=O)CC3CCOCC3)on2)cc1
InChIInChI=1S/C26H37NO7S/c1-25(2,18-33-16-19-6-8-21(31-5)9-7-19)23-14-22(34-27-23)15-24(28)26(3,4)35(29,30)17-20-10-12-32-13-11-20/h6-9,14,20H,10-13,15-18H2,1-5H3
InChIKeyQYGILSDBRXDTRJ-UHFFFAOYSA-N
XLogP3.91
TPSA104.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.65
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-methyl-1-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-3-(oxan-4-ylmethylsulfonyl)butan-2-one
CID 58042675
3-methyl-1-[3-[1-(2-methyl-1,3-oxazol-5-yl)cyclopentyl]-1,2-oxazol-5-yl]-3-(oxan-4-ylmethylsulfonyl)butan-2-one
CID 58201708
N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methyl-2-(oxan-4-ylmethylsulfonyl)propanamide
CID 45256132
2-(2,4-difluorophenyl)sulfonyl-N-[3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-methylpropanamide
CID 59267850
2-methyl-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]-2-(oxan-4-ylmethylsulfonyl)propanamide
CID 59253303
3-(cyclopropylmethylsulfonyl)-1-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-methylbutan-2-one
CID 58042583
3-methyl-3-(4-methylphenyl)sulfonyl-1-[3-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2-oxazol-5-yl]butan-2-one
CID 58042681
2-(cyclobutylmethylsulfonyl)-N-[3-[1-(hydroxymethyl)cyclobutyl]-1,2-oxazol-5-yl]-2-methylpropanamide;2-(cyclobutylmethylsulfonyl)-N-[3-[1-(hydroxymethyl)cyclohexyl]-1,2-oxazol-5-yl]-2-methylpropanamide;2-(cyclobutylmethylsulfonyl)-N-[3-[1-(hydroxymethyl)cyclopentyl]-1,2-oxazol-5-yl]-2-methylpropanamide;3-cyclopentylsulfonyl-1-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methylbutan-2-one;3-(cyclopropylmethylsulfonyl)-1-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methylbutan-2-one;2-(cyclopropylmethylsulfonyl)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-methylpropanamide;3-(4-fluorophenyl)sulfonyl-1-[5-(4-hydroxyphenyl)-4H-pyrazol-3-yl]-3-methylbutan-2-one
CID 158694978
3-(cyclopropylmethylamino)-1-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-3-methylbutan-2-one
CID 58297196
3-(4-methoxyphenyl)-N-(oxan-4-ylmethyl)-1,2-oxazole-5-carboxamide
CID 16762540
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-hydroxyphenyl)sulfonyl-3-methylbutan-2-one;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methoxyphenyl)sulfonyl-3-methylbutan-2-one
CID 161325193
1-(3-tert-butyl-1,2-oxazol-5-yl)-4-methyl-4-(oxan-4-ylsulfonyl)pentan-3-one
CID 158540248

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one?
The IUPAC name of 1-[3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one (CID 157302746) is 1-[3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one.
What is the SMILES notation for 1-[3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one?
The canonical SMILES for 1-[3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one is COc1ccc(COCC(C)(C)c2cc(CC(=O)C(C)(C)S(=O)(=O)CC3CCOCC3)on2)cc1.
What is the InChIKey of 1-[3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one?
The InChIKey is QYGILSDBRXDTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO7S/c1-25(2,18-33-16-19-6-8-21(31-5)9-7-19)23-14-22(34-27-23)15-24(28)26(3,4)35(29,30)17-20-10-12-32-13-11-20/h6-9,14,20H,10-13,15-18H2,1-5H3.
What are the key properties of 1-[3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one?
1-[3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one has a molecular weight of 507.65 g/mol, XLogP of 3.91, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-3-methyl-3-(oxan-4-ylmethylsulfonyl)butan-2-one is sourced from PubChem (CID 157302746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).