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

C22H22Cl3NO5S — CID 146520287

IUPAC4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-2-methylsulfonyl-1,3-oxazole
SMILESCC(C)(c1ccc(OCc2coc(S(C)(=O)=O)n2)cc1)c1cc(Cl)c(OCCCl)c(Cl)c1
InChIInChI=1S/C22H22Cl3NO5S/c1-22(2,15-10-18(24)20(19(25)11-15)29-9-8-23)14-4-6-17(7-5-14)30-12-16-13-31-21(26-16)32(3,27)28/h4-7,10-11,13H,8-9,12H2,1-3H3
InChIKeyQYQPLJKQJUIRMN-UHFFFAOYSA-N
MW518.85 g/mol
LogP5.91
Rot. Bonds9

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

4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-2-methylsulfonyl-1,3-oxazole (PubChem CID 146520287) has the molecular formula C22H22Cl3NO5S and a molecular weight of 518.85 g/mol. Its IUPAC name is 4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-2-methylsulfonyl-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-2-methylsulfonyl-1,3-oxazole
PubChem CID146520287
Molecular FormulaC22H22Cl3NO5S
Molecular Weight518.85 g/mol
Exact Mass517.03
IUPAC Name4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-2-methylsulfonyl-1,3-oxazole
SMILESCC(C)(c1ccc(OCc2coc(S(C)(=O)=O)n2)cc1)c1cc(Cl)c(OCCCl)c(Cl)c1
InChIInChI=1S/C22H22Cl3NO5S/c1-22(2,15-10-18(24)20(19(25)11-15)29-9-8-23)14-4-6-17(7-5-14)30-12-16-13-31-21(26-16)32(3,27)28/h4-7,10-11,13H,8-9,12H2,1-3H3
InChIKeyQYQPLJKQJUIRMN-UHFFFAOYSA-N
XLogP5.91
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.85
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-2-methylsulfonyl-1,3-oxazole?
The IUPAC name of 4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-2-methylsulfonyl-1,3-oxazole (CID 146520287) is 4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-2-methylsulfonyl-1,3-oxazole.
What is the SMILES notation for 4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-2-methylsulfonyl-1,3-oxazole?
The canonical SMILES for 4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-2-methylsulfonyl-1,3-oxazole is CC(C)(c1ccc(OCc2coc(S(C)(=O)=O)n2)cc1)c1cc(Cl)c(OCCCl)c(Cl)c1.
What is the InChIKey of 4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-2-methylsulfonyl-1,3-oxazole?
The InChIKey is QYQPLJKQJUIRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl3NO5S/c1-22(2,15-10-18(24)20(19(25)11-15)29-9-8-23)14-4-6-17(7-5-14)30-12-16-13-31-21(26-16)32(3,27)28/h4-7,10-11,13H,8-9,12H2,1-3H3.
What are the key properties of 4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-2-methylsulfonyl-1,3-oxazole?
4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-2-methylsulfonyl-1,3-oxazole has a molecular weight of 518.85 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-2-methylsulfonyl-1,3-oxazole is sourced from PubChem (CID 146520287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).