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

C23H22Cl2F3NO5S — CID 146484383

IUPAC5-[[4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
SMILESCC(C)(c1ccc(OCc2ocnc2S(C)(=O)=O)cc1)c1cc(Cl)c(OCCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H22Cl2F3NO5S/c1-22(2,15-10-17(24)20(18(25)11-15)32-9-8-23(26,27)28)14-4-6-16(7-5-14)33-12-19-21(29-13-34-19)35(3,30)31/h4-7,10-11,13H,8-9,12H2,1-3H3
InChIKeyXJJOWMCHAQQBBN-UHFFFAOYSA-N
MW552.40 g/mol
LogP6.62
Rot. Bonds9

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

5-[[4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole (PubChem CID 146484383) has the molecular formula C23H22Cl2F3NO5S and a molecular weight of 552.40 g/mol. Its IUPAC name is 5-[[4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole.

Molecular Properties

Compound Name5-[[4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
PubChem CID146484383
Molecular FormulaC23H22Cl2F3NO5S
Molecular Weight552.40 g/mol
Exact Mass551.05
IUPAC Name5-[[4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
SMILESCC(C)(c1ccc(OCc2ocnc2S(C)(=O)=O)cc1)c1cc(Cl)c(OCCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C23H22Cl2F3NO5S/c1-22(2,15-10-17(24)20(18(25)11-15)32-9-8-23(26,27)28)14-4-6-16(7-5-14)33-12-19-21(29-13-34-19)35(3,30)31/h4-7,10-11,13H,8-9,12H2,1-3H3
InChIKeyXJJOWMCHAQQBBN-UHFFFAOYSA-N
XLogP6.62
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.40
LogP ≤ 56.62
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-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole?
The IUPAC name of 5-[[4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole (CID 146484383) is 5-[[4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole.
What is the SMILES notation for 5-[[4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole?
The canonical SMILES for 5-[[4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole is CC(C)(c1ccc(OCc2ocnc2S(C)(=O)=O)cc1)c1cc(Cl)c(OCCC(F)(F)F)c(Cl)c1.
What is the InChIKey of 5-[[4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole?
The InChIKey is XJJOWMCHAQQBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F3NO5S/c1-22(2,15-10-17(24)20(18(25)11-15)32-9-8-23(26,27)28)14-4-6-16(7-5-14)33-12-19-21(29-13-34-19)35(3,30)31/h4-7,10-11,13H,8-9,12H2,1-3H3.
What are the key properties of 5-[[4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole?
5-[[4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole has a molecular weight of 552.40 g/mol, XLogP of 6.62, 9 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-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole is sourced from PubChem (CID 146484383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).