1-[2-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-2-oxalooxyazetidine-3-carboxylic acid

C26H27N3O8 — CID 68530156

IUPAC1-[2-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-2-oxalooxyazetidine-3-carboxylic acid
SMILESCC(C)Cc1ccc(-c2nc(-c3cc4c(o3)CCCC4N3CC(C(=O)O)C3OC(=O)C(=O)O)no2)cc1
InChIInChI=1S/C26H27N3O8/c1-13(2)10-14-6-8-15(9-7-14)22-27-21(28-37-22)20-11-16-18(4-3-5-19(16)35-20)29-12-17(24(30)31)23(29)36-26(34)25(32)33/h6-9,11,13,17-18,23H,3-5,10,12H2,1-2H3,(H,30,31)(H,32,33)
InChIKeySJSVHPXXZURNAN-UHFFFAOYSA-N
MW509.52 g/mol
LogP3.54
Rot. Bonds7

About 1-[2-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-2-oxalooxyazetidine-3-carboxylic acid

1-[2-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-2-oxalooxyazetidine-3-carboxylic acid (PubChem CID 68530156) has the molecular formula C26H27N3O8 and a molecular weight of 509.52 g/mol. Its IUPAC name is 1-[2-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-2-oxalooxyazetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-2-oxalooxyazetidine-3-carboxylic acid
PubChem CID68530156
Molecular FormulaC26H27N3O8
Molecular Weight509.52 g/mol
Exact Mass509.18
IUPAC Name1-[2-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-2-oxalooxyazetidine-3-carboxylic acid
SMILESCC(C)Cc1ccc(-c2nc(-c3cc4c(o3)CCCC4N3CC(C(=O)O)C3OC(=O)C(=O)O)no2)cc1
InChIInChI=1S/C26H27N3O8/c1-13(2)10-14-6-8-15(9-7-14)22-27-21(28-37-22)20-11-16-18(4-3-5-19(16)35-20)29-12-17(24(30)31)23(29)36-26(34)25(32)33/h6-9,11,13,17-18,23H,3-5,10,12H2,1-2H3,(H,30,31)(H,32,33)
InChIKeySJSVHPXXZURNAN-UHFFFAOYSA-N
XLogP3.54
TPSA156.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[2-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-2-oxalooxyazetidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-2-oxalooxyazetidine-3-carboxylic acid?
The IUPAC name of 1-[2-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-2-oxalooxyazetidine-3-carboxylic acid (CID 68530156) is 1-[2-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-2-oxalooxyazetidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-2-oxalooxyazetidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-2-oxalooxyazetidine-3-carboxylic acid is CC(C)Cc1ccc(-c2nc(-c3cc4c(o3)CCCC4N3CC(C(=O)O)C3OC(=O)C(=O)O)no2)cc1.
What is the InChIKey of 1-[2-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-2-oxalooxyazetidine-3-carboxylic acid?
The InChIKey is SJSVHPXXZURNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O8/c1-13(2)10-14-6-8-15(9-7-14)22-27-21(28-37-22)20-11-16-18(4-3-5-19(16)35-20)29-12-17(24(30)31)23(29)36-26(34)25(32)33/h6-9,11,13,17-18,23H,3-5,10,12H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 1-[2-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-2-oxalooxyazetidine-3-carboxylic acid?
1-[2-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-2-oxalooxyazetidine-3-carboxylic acid has a molecular weight of 509.52 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-4,5,6,7-tetrahydro-1-benzofuran-4-yl]-2-oxalooxyazetidine-3-carboxylic acid is sourced from PubChem (CID 68530156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).