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

C22H23Cl2NO5S — CID 146520529

IUPAC5-[[4-[2-(3,5-dichloro-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
SMILESCCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3ocnc3S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C22H23Cl2NO5S/c1-5-28-20-17(23)10-15(11-18(20)24)22(2,3)14-6-8-16(9-7-14)29-12-19-21(25-13-30-19)31(4,26)27/h6-11,13H,5,12H2,1-4H3
InChIKeyLMTPWYJCEXQTRC-UHFFFAOYSA-N
MW484.40 g/mol
LogP5.69
Rot. Bonds8

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

5-[[4-[2-(3,5-dichloro-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole (PubChem CID 146520529) has the molecular formula C22H23Cl2NO5S and a molecular weight of 484.40 g/mol. Its IUPAC name is 5-[[4-[2-(3,5-dichloro-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole.

Molecular Properties

Compound Name5-[[4-[2-(3,5-dichloro-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
PubChem CID146520529
Molecular FormulaC22H23Cl2NO5S
Molecular Weight484.40 g/mol
Exact Mass483.07
IUPAC Name5-[[4-[2-(3,5-dichloro-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
SMILESCCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3ocnc3S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C22H23Cl2NO5S/c1-5-28-20-17(23)10-15(11-18(20)24)22(2,3)14-6-8-16(9-7-14)29-12-19-21(25-13-30-19)31(4,26)27/h6-11,13H,5,12H2,1-4H3
InChIKeyLMTPWYJCEXQTRC-UHFFFAOYSA-N
XLogP5.69
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.40
LogP ≤ 55.69
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-ethoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole?
The IUPAC name of 5-[[4-[2-(3,5-dichloro-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole (CID 146520529) is 5-[[4-[2-(3,5-dichloro-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole.
What is the SMILES notation for 5-[[4-[2-(3,5-dichloro-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole?
The canonical SMILES for 5-[[4-[2-(3,5-dichloro-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole is 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-ethoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole?
The InChIKey is LMTPWYJCEXQTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2NO5S/c1-5-28-20-17(23)10-15(11-18(20)24)22(2,3)14-6-8-16(9-7-14)29-12-19-21(25-13-30-19)31(4,26)27/h6-11,13H,5,12H2,1-4H3.
What are the key properties of 5-[[4-[2-(3,5-dichloro-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole?
5-[[4-[2-(3,5-dichloro-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole has a molecular weight of 484.40 g/mol, XLogP of 5.69, 8 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-ethoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole is sourced from PubChem (CID 146520529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).