2-[[5-(2-chlorophenyl)furan-2-yl]methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid

C32H29ClN2O5 — CID 22087658

About 2-[[5-(2-chlorophenyl)furan-2-yl]methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid

2-[[5-(2-chlorophenyl)furan-2-yl]methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid (PubChem CID 22087658) has the molecular formula C32H29ClN2O5 and a molecular weight of 557.05 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)furan-2-yl]methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-(2-chlorophenyl)furan-2-yl]methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
• PubChem CID: 22087658
• Molecular Formula: C32H29ClN2O5
• Molecular Weight: 557.05 g/mol
• Exact Mass: 556.18
• IUPAC Name: 2-[[5-(2-chlorophenyl)furan-2-yl]methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccc(-c3ccccc3Cl)o2)cc1
• InChI: InChI=1S/C32H29ClN2O5/c1-22-29(34-32(39-22)24-7-3-2-4-8-24)17-18-38-25-13-11-23(12-14-25)19-35(21-31(36)37)20-26-15-16-30(40-26)27-9-5-6-10-28(27)33/h2-16H,17-21H2,1H3,(H,36,37)
• InChIKey: AZZUNYXUAWUJFD-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 88.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.05
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)furan-2-yl]methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[[5-(2-chlorophenyl)furan-2-yl]methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid (CID 22087658) is 2-[[5-(2-chlorophenyl)furan-2-yl]methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[[5-(2-chlorophenyl)furan-2-yl]methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[[5-(2-chlorophenyl)furan-2-yl]methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccc(-c3ccccc3Cl)o2)cc1.

What is the InChIKey of 2-[[5-(2-chlorophenyl)furan-2-yl]methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid?

The InChIKey is AZZUNYXUAWUJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN2O5/c1-22-29(34-32(39-22)24-7-3-2-4-8-24)17-18-38-25-13-11-23(12-14-25)19-35(21-31(36)37)20-26-15-16-30(40-26)27-9-5-6-10-28(27)33/h2-16H,17-21H2,1H3,(H,36,37).

What are the key properties of 2-[[5-(2-chlorophenyl)furan-2-yl]methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid?

2-[[5-(2-chlorophenyl)furan-2-yl]methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid has a molecular weight of 557.05 g/mol, XLogP of 7.27, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-chlorophenyl)furan-2-yl]methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 22087658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).