2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]propane-1,3-diol

C21H23ClN2O5 — CID 59556640

IUPAC2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]propane-1,3-diol
SMILESCC(C)Oc1ccc(-c2noc(-c3ccc(OCC(CO)CO)cc3)n2)cc1Cl
InChIInChI=1S/C21H23ClN2O5/c1-13(2)28-19-8-5-16(9-18(19)22)20-23-21(29-24-20)15-3-6-17(7-4-15)27-12-14(10-25)11-26/h3-9,13-14,25-26H,10-12H2,1-2H3
InChIKeyVSOCDRYQQFOFLA-UHFFFAOYSA-N
MW418.88 g/mol
LogP3.82
Rot. Bonds9

About 2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]propane-1,3-diol

2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]propane-1,3-diol (PubChem CID 59556640) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is 2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]propane-1,3-diol
PubChem CID59556640
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Name2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]propane-1,3-diol
SMILESCC(C)Oc1ccc(-c2noc(-c3ccc(OCC(CO)CO)cc3)n2)cc1Cl
InChIInChI=1S/C21H23ClN2O5/c1-13(2)28-19-8-5-16(9-18(19)22)20-23-21(29-24-20)15-3-6-17(7-4-15)27-12-14(10-25)11-26/h3-9,13-14,25-26H,10-12H2,1-2H3
InChIKeyVSOCDRYQQFOFLA-UHFFFAOYSA-N
XLogP3.82
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]propane-1,3-diol?
The IUPAC name of 2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]propane-1,3-diol (CID 59556640) is 2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]propane-1,3-diol.
What is the SMILES notation for 2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]propane-1,3-diol?
The canonical SMILES for 2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]propane-1,3-diol is CC(C)Oc1ccc(-c2noc(-c3ccc(OCC(CO)CO)cc3)n2)cc1Cl.
What is the InChIKey of 2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]propane-1,3-diol?
The InChIKey is VSOCDRYQQFOFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c1-13(2)28-19-8-5-16(9-18(19)22)20-23-21(29-24-20)15-3-6-17(7-4-15)27-12-14(10-25)11-26/h3-9,13-14,25-26H,10-12H2,1-2H3.
What are the key properties of 2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]propane-1,3-diol?
2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]propane-1,3-diol has a molecular weight of 418.88 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]methyl]propane-1,3-diol is sourced from PubChem (CID 59556640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).