3-(3-chloro-4-propan-2-yloxyphenyl)-5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1,2,4-oxadiazole;3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]propane-1,2-diol

C43H46Cl2N4O10 — CID 160802219

About 3-(3-chloro-4-propan-2-yloxyphenyl)-5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1,2,4-oxadiazole;3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]propane-1,2-diol

3-(3-chloro-4-propan-2-yloxyphenyl)-5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1,2,4-oxadiazole;3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]propane-1,2-diol (PubChem CID 160802219) has the molecular formula C43H46Cl2N4O10 and a molecular weight of 849.76 g/mol. Its IUPAC name is 3-(3-chloro-4-propan-2-yloxyphenyl)-5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1,2,4-oxadiazole;3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-(3-chloro-4-propan-2-yloxyphenyl)-5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1,2,4-oxadiazole;3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]propane-1,2-diol
• PubChem CID: 160802219
• Molecular Formula: C43H46Cl2N4O10
• Molecular Weight: 849.76 g/mol
• Exact Mass: 848.26
• IUPAC Name: 3-(3-chloro-4-propan-2-yloxyphenyl)-5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1,2,4-oxadiazole;3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]propane-1,2-diol
• SMILES: CC(C)Oc1ccc(-c2noc(-c3ccc(OCC(O)CO)cc3)n2)cc1Cl.CC(C)Oc1ccc(-c2noc(-c3ccc(OCC4COC(C)(C)O4)cc3)n2)cc1Cl
• InChI: InChI=1S/C23H25ClN2O5.C20H21ClN2O5/c1-14(2)29-20-10-7-16(11-19(20)24)21-25-22(31-26-21)15-5-8-17(9-6-15)27-12-18-13-28-23(3,4)30-18;1-12(2)27-18-8-5-14(9-17(18)21)19-22-20(28-23-19)13-3-6-16(7-4-13)26-11-15(25)10-24/h5-11,14,18H,12-13H2,1-4H3;3-9,12,15,24-25H,10-11H2,1-2H3
• InChIKey: SDFPKTDAECJYAB-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 173.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.76
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-propan-2-yloxyphenyl)-5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1,2,4-oxadiazole;3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]propane-1,2-diol?

The IUPAC name of 3-(3-chloro-4-propan-2-yloxyphenyl)-5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1,2,4-oxadiazole;3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]propane-1,2-diol (CID 160802219) is 3-(3-chloro-4-propan-2-yloxyphenyl)-5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1,2,4-oxadiazole;3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]propane-1,2-diol.

What is the SMILES notation for 3-(3-chloro-4-propan-2-yloxyphenyl)-5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1,2,4-oxadiazole;3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]propane-1,2-diol?

The canonical SMILES for 3-(3-chloro-4-propan-2-yloxyphenyl)-5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1,2,4-oxadiazole;3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]propane-1,2-diol is CC(C)Oc1ccc(-c2noc(-c3ccc(OCC(O)CO)cc3)n2)cc1Cl.CC(C)Oc1ccc(-c2noc(-c3ccc(OCC4COC(C)(C)O4)cc3)n2)cc1Cl.

What is the InChIKey of 3-(3-chloro-4-propan-2-yloxyphenyl)-5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1,2,4-oxadiazole;3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]propane-1,2-diol?

The InChIKey is SDFPKTDAECJYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O5.C20H21ClN2O5/c1-14(2)29-20-10-7-16(11-19(20)24)21-25-22(31-26-21)15-5-8-17(9-6-15)27-12-18-13-28-23(3,4)30-18;1-12(2)27-18-8-5-14(9-17(18)21)19-22-20(28-23-19)13-3-6-16(7-4-13)26-11-15(25)10-24/h5-11,14,18H,12-13H2,1-4H3;3-9,12,15,24-25H,10-11H2,1-2H3.

What are the key properties of 3-(3-chloro-4-propan-2-yloxyphenyl)-5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1,2,4-oxadiazole;3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]propane-1,2-diol?

3-(3-chloro-4-propan-2-yloxyphenyl)-5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1,2,4-oxadiazole;3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]propane-1,2-diol has a molecular weight of 849.76 g/mol, XLogP of 8.95, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-propan-2-yloxyphenyl)-5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1,2,4-oxadiazole;3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 160802219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).