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

C29H26ClN3O5 — CID 78057960

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

3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-3-carboxylic acid (PubChem CID 78057960) has the molecular formula C29H26ClN3O5 and a molecular weight of 532.00 g/mol. Its IUPAC name is 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-3-carboxylic acid
• PubChem CID: 78057960
• Molecular Formula: C29H26ClN3O5
• Molecular Weight: 532.00 g/mol
• Exact Mass: 531.16
• IUPAC Name: 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-3-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CNC4)cc3)cc2)c1NC(=O)OC(C)c1ccccc1Cl
• InChI: InChI=1S/C29H26ClN3O5/c1-17-25(32-28(36)37-18(2)23-5-3-4-6-24(23)30)26(38-33-17)21-9-7-19(8-10-21)20-11-13-22(14-12-20)29(27(34)35)15-31-16-29/h3-14,18,31H,15-16H2,1-2H3,(H,32,36)(H,34,35)
• InChIKey: ASLUYXHGKIVBJD-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 113.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.00
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-3-carboxylic acid (CID 78057960) is 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-3-carboxylic acid.

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

The canonical SMILES for 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-3-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CNC4)cc3)cc2)c1NC(=O)OC(C)c1ccccc1Cl.

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

The InChIKey is ASLUYXHGKIVBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O5/c1-17-25(32-28(36)37-18(2)23-5-3-4-6-24(23)30)26(38-33-17)21-9-7-19(8-10-21)20-11-13-22(14-12-20)29(27(34)35)15-31-16-29/h3-14,18,31H,15-16H2,1-2H3,(H,32,36)(H,34,35).

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

3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-3-carboxylic acid has a molecular weight of 532.00 g/mol, XLogP of 6.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 78057960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).