1-[[4-[5-(4-hexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid

C25H29N3O3 — CID 10409838

IUPAC1-[[4-[5-(4-hexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCCCc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIInChI=1S/C25H29N3O3/c1-2-3-4-5-6-18-7-13-21(14-8-18)24-26-23(27-31-24)20-11-9-19(10-12-20)15-28-16-22(17-28)25(29)30/h7-14,22H,2-6,15-17H2,1H3,(H,29,30)
InChIKeyVRAGHPQXFBYHBQ-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.04
Rot. Bonds10

About 1-[[4-[5-(4-hexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[5-(4-hexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 10409838) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[[4-[5-(4-hexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-(4-hexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID10409838
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name1-[[4-[5-(4-hexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCCCCCc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIInChI=1S/C25H29N3O3/c1-2-3-4-5-6-18-7-13-21(14-8-18)24-26-23(27-31-24)20-11-9-19(10-12-20)15-28-16-22(17-28)25(29)30/h7-14,22H,2-6,15-17H2,1H3,(H,29,30)
InChIKeyVRAGHPQXFBYHBQ-UHFFFAOYSA-N
XLogP5.04
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(4-hexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-(4-hexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 10409838) is 1-[[4-[5-(4-hexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-(4-hexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-(4-hexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is CCCCCCc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1.
What is the InChIKey of 1-[[4-[5-(4-hexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is VRAGHPQXFBYHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-2-3-4-5-6-18-7-13-21(14-8-18)24-26-23(27-31-24)20-11-9-19(10-12-20)15-28-16-22(17-28)25(29)30/h7-14,22H,2-6,15-17H2,1H3,(H,29,30).
What are the key properties of 1-[[4-[5-(4-hexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-(4-hexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 419.53 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(4-hexylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 10409838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).