3-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid

C25H30N2O5 — CID 10410878

IUPAC3-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCC(C)OC(Cc1ccc(OCc2noc(-c3ccc(C(C)(C)C)cc3)n2)cc1)C(=O)O
InChIInChI=1S/C25H30N2O5/c1-16(2)31-21(24(28)29)14-17-6-12-20(13-7-17)30-15-22-26-23(32-27-22)18-8-10-19(11-9-18)25(3,4)5/h6-13,16,21H,14-15H2,1-5H3,(H,28,29)
InChIKeyUNOREIGWESJDHG-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.03
Rot. Bonds9

About 3-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid

3-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 10410878) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is 3-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid
PubChem CID10410878
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name3-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCC(C)OC(Cc1ccc(OCc2noc(-c3ccc(C(C)(C)C)cc3)n2)cc1)C(=O)O
InChIInChI=1S/C25H30N2O5/c1-16(2)31-21(24(28)29)14-17-6-12-20(13-7-17)30-15-22-26-23(32-27-22)18-8-10-19(11-9-18)25(3,4)5/h6-13,16,21H,14-15H2,1-5H3,(H,28,29)
InChIKeyUNOREIGWESJDHG-UHFFFAOYSA-N
XLogP5.03
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid (CID 10410878) is 3-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid is CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(C(C)(C)C)cc3)n2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is UNOREIGWESJDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-16(2)31-21(24(28)29)14-17-6-12-20(13-7-17)30-15-22-26-23(32-27-22)18-8-10-19(11-9-18)25(3,4)5/h6-13,16,21H,14-15H2,1-5H3,(H,28,29).
What are the key properties of 3-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid?
3-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 438.52 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 10410878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).