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

C25H21N3O3 — CID 10251062

IUPAC1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)cc4)n3)cc2)C1
InChIInChI=1S/C25H21N3O3/c29-25(30)22-15-28(16-22)14-17-6-8-20(9-7-17)23-26-24(31-27-23)21-12-10-19(11-13-21)18-4-2-1-3-5-18/h1-13,22H,14-16H2,(H,29,30)
InChIKeyGEMQKZAVXUVYBN-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.59
Rot. Bonds6

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

1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 10251062) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID10251062
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)cc4)n3)cc2)C1
InChIInChI=1S/C25H21N3O3/c29-25(30)22-15-28(16-22)14-17-6-8-20(9-7-17)23-26-24(31-27-23)21-12-10-19(11-13-21)18-4-2-1-3-5-18/h1-13,22H,14-16H2,(H,29,30)
InChIKeyGEMQKZAVXUVYBN-UHFFFAOYSA-N
XLogP4.59
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 10251062) is 1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)cc4)n3)cc2)C1.
What is the InChIKey of 1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is GEMQKZAVXUVYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c29-25(30)22-15-28(16-22)14-17-6-8-20(9-7-17)23-26-24(31-27-23)21-12-10-19(11-13-21)18-4-2-1-3-5-18/h1-13,22H,14-16H2,(H,29,30).
What are the key properties of 1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 411.46 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 10251062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).