5-[[4-[2-(3,5-dichloro-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole

C21H21Cl2NO5S — CID 146520291

IUPAC5-[[4-[2-(3,5-dichloro-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
SMILESCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3ocnc3S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C21H21Cl2NO5S/c1-21(2,14-9-16(22)19(27-3)17(23)10-14)13-5-7-15(8-6-13)28-11-18-20(24-12-29-18)30(4,25)26/h5-10,12H,11H2,1-4H3
InChIKeyOFFFZKWAWOKAJT-UHFFFAOYSA-N
MW470.37 g/mol
LogP5.30
Rot. Bonds7

About 5-[[4-[2-(3,5-dichloro-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole

5-[[4-[2-(3,5-dichloro-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole (PubChem CID 146520291) has the molecular formula C21H21Cl2NO5S and a molecular weight of 470.37 g/mol. Its IUPAC name is 5-[[4-[2-(3,5-dichloro-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole.

Molecular Properties

Compound Name5-[[4-[2-(3,5-dichloro-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
PubChem CID146520291
Molecular FormulaC21H21Cl2NO5S
Molecular Weight470.37 g/mol
Exact Mass469.05
IUPAC Name5-[[4-[2-(3,5-dichloro-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
SMILESCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3ocnc3S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C21H21Cl2NO5S/c1-21(2,14-9-16(22)19(27-3)17(23)10-14)13-5-7-15(8-6-13)28-11-18-20(24-12-29-18)30(4,25)26/h5-10,12H,11H2,1-4H3
InChIKeyOFFFZKWAWOKAJT-UHFFFAOYSA-N
XLogP5.30
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.37
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(3,5-dichloro-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole?
The IUPAC name of 5-[[4-[2-(3,5-dichloro-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole (CID 146520291) is 5-[[4-[2-(3,5-dichloro-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole.
What is the SMILES notation for 5-[[4-[2-(3,5-dichloro-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole?
The canonical SMILES for 5-[[4-[2-(3,5-dichloro-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole is COc1c(Cl)cc(C(C)(C)c2ccc(OCc3ocnc3S(C)(=O)=O)cc2)cc1Cl.
What is the InChIKey of 5-[[4-[2-(3,5-dichloro-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole?
The InChIKey is OFFFZKWAWOKAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO5S/c1-21(2,14-9-16(22)19(27-3)17(23)10-14)13-5-7-15(8-6-13)28-11-18-20(24-12-29-18)30(4,25)26/h5-10,12H,11H2,1-4H3.
What are the key properties of 5-[[4-[2-(3,5-dichloro-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole?
5-[[4-[2-(3,5-dichloro-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole has a molecular weight of 470.37 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(3,5-dichloro-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole is sourced from PubChem (CID 146520291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).