2-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2H-azete-1-carboxylic acid

C23H23N3O3 — CID 141345288

IUPAC2-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2H-azete-1-carboxylic acid
SMILESCC(C)Cc1ccc(-c2nc(-c3ccc(CC4C=CN4C(=O)O)cc3)no2)cc1
InChIInChI=1S/C23H23N3O3/c1-15(2)13-16-5-9-19(10-6-16)22-24-21(25-29-22)18-7-3-17(4-8-18)14-20-11-12-26(20)23(27)28/h3-12,15,20H,13-14H2,1-2H3,(H,27,28)
InChIKeyNLBLEZQEGCHTAO-UHFFFAOYSA-N
MW389.46 g/mol
LogP5.02
Rot. Bonds6

About 2-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2H-azete-1-carboxylic acid

2-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2H-azete-1-carboxylic acid (PubChem CID 141345288) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2H-azete-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2H-azete-1-carboxylic acid
PubChem CID141345288
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name2-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2H-azete-1-carboxylic acid
SMILESCC(C)Cc1ccc(-c2nc(-c3ccc(CC4C=CN4C(=O)O)cc3)no2)cc1
InChIInChI=1S/C23H23N3O3/c1-15(2)13-16-5-9-19(10-6-16)22-24-21(25-29-22)18-7-3-17(4-8-18)14-20-11-12-26(20)23(27)28/h3-12,15,20H,13-14H2,1-2H3,(H,27,28)
InChIKeyNLBLEZQEGCHTAO-UHFFFAOYSA-N
XLogP5.02
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.46
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2H-azete-1-carboxylic acid?
The IUPAC name of 2-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2H-azete-1-carboxylic acid (CID 141345288) is 2-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2H-azete-1-carboxylic acid.
What is the SMILES notation for 2-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2H-azete-1-carboxylic acid?
The canonical SMILES for 2-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2H-azete-1-carboxylic acid is CC(C)Cc1ccc(-c2nc(-c3ccc(CC4C=CN4C(=O)O)cc3)no2)cc1.
What is the InChIKey of 2-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2H-azete-1-carboxylic acid?
The InChIKey is NLBLEZQEGCHTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-15(2)13-16-5-9-19(10-6-16)22-24-21(25-29-22)18-7-3-17(4-8-18)14-20-11-12-26(20)23(27)28/h3-12,15,20H,13-14H2,1-2H3,(H,27,28).
What are the key properties of 2-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2H-azete-1-carboxylic acid?
2-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2H-azete-1-carboxylic acid has a molecular weight of 389.46 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2H-azete-1-carboxylic acid is sourced from PubChem (CID 141345288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).