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

C23H22Cl2F3NO5S — CID 155145022

IUPAC5-[[4-[1-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
SMILESCC(Cc1cc(Cl)c(OCCC(F)(F)F)c(Cl)c1)c1ccc(OCc2ocnc2S(C)(=O)=O)cc1
InChIInChI=1S/C23H22Cl2F3NO5S/c1-14(9-15-10-18(24)21(19(25)11-15)32-8-7-23(26,27)28)16-3-5-17(6-4-16)33-12-20-22(29-13-34-20)35(2,30)31/h3-6,10-11,13-14H,7-9,12H2,1-2H3
InChIKeyMLHKKZWYZVBFSP-UHFFFAOYSA-N
MW552.40 g/mol
LogP6.64
Rot. Bonds10

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

5-[[4-[1-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole (PubChem CID 155145022) has the molecular formula C23H22Cl2F3NO5S and a molecular weight of 552.40 g/mol. Its IUPAC name is 5-[[4-[1-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole.

Molecular Properties

Compound Name5-[[4-[1-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
PubChem CID155145022
Molecular FormulaC23H22Cl2F3NO5S
Molecular Weight552.40 g/mol
Exact Mass551.05
IUPAC Name5-[[4-[1-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
SMILESCC(Cc1cc(Cl)c(OCCC(F)(F)F)c(Cl)c1)c1ccc(OCc2ocnc2S(C)(=O)=O)cc1
InChIInChI=1S/C23H22Cl2F3NO5S/c1-14(9-15-10-18(24)21(19(25)11-15)32-8-7-23(26,27)28)16-3-5-17(6-4-16)33-12-20-22(29-13-34-20)35(2,30)31/h3-6,10-11,13-14H,7-9,12H2,1-2H3
InChIKeyMLHKKZWYZVBFSP-UHFFFAOYSA-N
XLogP6.64
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.40
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-[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-[1-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole (CID 155145022) is 5-[[4-[1-[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-[1-[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-[1-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole is CC(Cc1cc(Cl)c(OCCC(F)(F)F)c(Cl)c1)c1ccc(OCc2ocnc2S(C)(=O)=O)cc1.
What is the InChIKey of 5-[[4-[1-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole?
The InChIKey is MLHKKZWYZVBFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F3NO5S/c1-14(9-15-10-18(24)21(19(25)11-15)32-8-7-23(26,27)28)16-3-5-17(6-4-16)33-12-20-22(29-13-34-20)35(2,30)31/h3-6,10-11,13-14H,7-9,12H2,1-2H3.
What are the key properties of 5-[[4-[1-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole?
5-[[4-[1-[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 6.64, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[1-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole is sourced from PubChem (CID 155145022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).