2-iodo-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]azetidine-2-carboxylic acid

C22H21IN2O4 — CID 69172332

About 2-iodo-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]azetidine-2-carboxylic acid

2-iodo-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]azetidine-2-carboxylic acid (PubChem CID 69172332) has the molecular formula C22H21IN2O4 and a molecular weight of 504.32 g/mol. Its IUPAC name is 2-iodo-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]azetidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-iodo-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]azetidine-2-carboxylic acid
• PubChem CID: 69172332
• Molecular Formula: C22H21IN2O4
• Molecular Weight: 504.32 g/mol
• Exact Mass: 504.05
• IUPAC Name: 2-iodo-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]azetidine-2-carboxylic acid
• SMILES: Cc1oc(-c2ccccc2)nc1COc1ccc(CN2CCC2(I)C(=O)O)cc1
• InChI: InChI=1S/C22H21IN2O4/c1-15-19(24-20(29-15)17-5-3-2-4-6-17)14-28-18-9-7-16(8-10-18)13-25-12-11-22(25,23)21(26)27/h2-10H,11-14H2,1H3,(H,26,27)
• InChIKey: OWCMFOSQZLFMCI-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 75.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.32
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]azetidine-2-carboxylic acid?

The IUPAC name of 2-iodo-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]azetidine-2-carboxylic acid (CID 69172332) is 2-iodo-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]azetidine-2-carboxylic acid.

What is the SMILES notation for 2-iodo-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]azetidine-2-carboxylic acid?

The canonical SMILES for 2-iodo-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]azetidine-2-carboxylic acid is Cc1oc(-c2ccccc2)nc1COc1ccc(CN2CCC2(I)C(=O)O)cc1.

What is the InChIKey of 2-iodo-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]azetidine-2-carboxylic acid?

The InChIKey is OWCMFOSQZLFMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21IN2O4/c1-15-19(24-20(29-15)17-5-3-2-4-6-17)14-28-18-9-7-16(8-10-18)13-25-12-11-22(25,23)21(26)27/h2-10H,11-14H2,1H3,(H,26,27).

What are the key properties of 2-iodo-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]azetidine-2-carboxylic acid?

2-iodo-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]azetidine-2-carboxylic acid has a molecular weight of 504.32 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-iodo-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 69172332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).