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

C24H25Cl2F2NO5S — CID 158645251

IUPAC5-[[4-[2-[3,5-dichloro-4-(3,3-difluorobutoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
SMILESCC(F)(F)CCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3ocnc3S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C24H25Cl2F2NO5S/c1-23(2,16-11-18(25)21(19(26)12-16)32-10-9-24(3,27)28)15-5-7-17(8-6-15)33-13-20-22(29-14-34-20)35(4,30)31/h5-8,11-12,14H,9-10,13H2,1-4H3
InChIKeyZINIITSBRXOWKH-UHFFFAOYSA-N
MW548.44 g/mol
LogP6.71
Rot. Bonds10

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

5-[[4-[2-[3,5-dichloro-4-(3,3-difluorobutoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole (PubChem CID 158645251) has the molecular formula C24H25Cl2F2NO5S and a molecular weight of 548.44 g/mol. Its IUPAC name is 5-[[4-[2-[3,5-dichloro-4-(3,3-difluorobutoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole.

Molecular Properties

Compound Name5-[[4-[2-[3,5-dichloro-4-(3,3-difluorobutoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
PubChem CID158645251
Molecular FormulaC24H25Cl2F2NO5S
Molecular Weight548.44 g/mol
Exact Mass547.08
IUPAC Name5-[[4-[2-[3,5-dichloro-4-(3,3-difluorobutoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
SMILESCC(F)(F)CCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3ocnc3S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C24H25Cl2F2NO5S/c1-23(2,16-11-18(25)21(19(26)12-16)32-10-9-24(3,27)28)15-5-7-17(8-6-15)33-13-20-22(29-14-34-20)35(4,30)31/h5-8,11-12,14H,9-10,13H2,1-4H3
InChIKeyZINIITSBRXOWKH-UHFFFAOYSA-N
XLogP6.71
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.44
LogP ≤ 56.71
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-difluorobutoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole?
The IUPAC name of 5-[[4-[2-[3,5-dichloro-4-(3,3-difluorobutoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole (CID 158645251) is 5-[[4-[2-[3,5-dichloro-4-(3,3-difluorobutoxy)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-difluorobutoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole?
The canonical SMILES for 5-[[4-[2-[3,5-dichloro-4-(3,3-difluorobutoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole is CC(F)(F)CCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3ocnc3S(C)(=O)=O)cc2)cc1Cl.
What is the InChIKey of 5-[[4-[2-[3,5-dichloro-4-(3,3-difluorobutoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole?
The InChIKey is ZINIITSBRXOWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2F2NO5S/c1-23(2,16-11-18(25)21(19(26)12-16)32-10-9-24(3,27)28)15-5-7-17(8-6-15)33-13-20-22(29-14-34-20)35(4,30)31/h5-8,11-12,14H,9-10,13H2,1-4H3.
What are the key properties of 5-[[4-[2-[3,5-dichloro-4-(3,3-difluorobutoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole?
5-[[4-[2-[3,5-dichloro-4-(3,3-difluorobutoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole has a molecular weight of 548.44 g/mol, XLogP of 6.71, 10 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-difluorobutoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole is sourced from PubChem (CID 158645251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).