2-propan-2-yloxy-3-[4-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]propanoic acid

C24H28N2O5 — CID 10387634

IUPAC2-propan-2-yloxy-3-[4-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]propanoic acid
SMILESCC(C)OC(Cc1ccc(OCc2noc(-c3ccc(C(C)C)cc3)n2)cc1)C(=O)O
InChIInChI=1S/C24H28N2O5/c1-15(2)18-7-9-19(10-8-18)23-25-22(26-31-23)14-29-20-11-5-17(6-12-20)13-21(24(27)28)30-16(3)4/h5-12,15-16,21H,13-14H2,1-4H3,(H,27,28)
InChIKeyJTOAFJBWGZQGSU-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.86
Rot. Bonds10

About 2-propan-2-yloxy-3-[4-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]propanoic acid

2-propan-2-yloxy-3-[4-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]propanoic acid (PubChem CID 10387634) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-propan-2-yloxy-3-[4-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-propan-2-yloxy-3-[4-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]propanoic acid
PubChem CID10387634
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name2-propan-2-yloxy-3-[4-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]propanoic acid
SMILESCC(C)OC(Cc1ccc(OCc2noc(-c3ccc(C(C)C)cc3)n2)cc1)C(=O)O
InChIInChI=1S/C24H28N2O5/c1-15(2)18-7-9-19(10-8-18)23-25-22(26-31-23)14-29-20-11-5-17(6-12-20)13-21(24(27)28)30-16(3)4/h5-12,15-16,21H,13-14H2,1-4H3,(H,27,28)
InChIKeyJTOAFJBWGZQGSU-UHFFFAOYSA-N
XLogP4.86
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxy-3-[4-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 2-propan-2-yloxy-3-[4-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]propanoic acid (CID 10387634) is 2-propan-2-yloxy-3-[4-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-propan-2-yloxy-3-[4-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-propan-2-yloxy-3-[4-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]propanoic acid is CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(C(C)C)cc3)n2)cc1)C(=O)O.
What is the InChIKey of 2-propan-2-yloxy-3-[4-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]propanoic acid?
The InChIKey is JTOAFJBWGZQGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-15(2)18-7-9-19(10-8-18)23-25-22(26-31-23)14-29-20-11-5-17(6-12-20)13-21(24(27)28)30-16(3)4/h5-12,15-16,21H,13-14H2,1-4H3,(H,27,28).
What are the key properties of 2-propan-2-yloxy-3-[4-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]propanoic acid?
2-propan-2-yloxy-3-[4-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]propanoic acid has a molecular weight of 424.50 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxy-3-[4-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 10387634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).