4-(2-benzoylphenyl)-3-imino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid

C36H32N2O5 — CID 143433779

About 4-(2-benzoylphenyl)-3-imino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid

4-(2-benzoylphenyl)-3-imino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid (PubChem CID 143433779) has the molecular formula C36H32N2O5 and a molecular weight of 572.66 g/mol. Its IUPAC name is 4-(2-benzoylphenyl)-3-imino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid.

Molecular Properties

• Compound Name: 4-(2-benzoylphenyl)-3-imino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid
• PubChem CID: 143433779
• Molecular Formula: C36H32N2O5
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.23
• IUPAC Name: 4-(2-benzoylphenyl)-3-imino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid
• SMILES: [H]/N=C(/Cc1ccccc1C(=O)c1ccccc1)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
• InChI: InChI=1S/C36H32N2O5/c1-24-33(38-35(43-24)27-12-6-3-7-13-27)20-21-42-29-18-16-25(17-19-29)22-31(36(40)41)32(37)23-28-14-8-9-15-30(28)34(39)26-10-4-2-5-11-26/h2-19,31,37H,20-23H2,1H3,(H,40,41)/b37-32-
• InChIKey: VYLZSWKCGHPVQY-FTTXPQLCSA-N
• XLogP: 7.01
• TPSA: 113.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzoylphenyl)-3-imino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid?

The IUPAC name of 4-(2-benzoylphenyl)-3-imino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid (CID 143433779) is 4-(2-benzoylphenyl)-3-imino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid.

What is the SMILES notation for 4-(2-benzoylphenyl)-3-imino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid?

The canonical SMILES for 4-(2-benzoylphenyl)-3-imino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid is [H]/N=C(/Cc1ccccc1C(=O)c1ccccc1)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O.

What is the InChIKey of 4-(2-benzoylphenyl)-3-imino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid?

The InChIKey is VYLZSWKCGHPVQY-FTTXPQLCSA-N. The full InChI is InChI=1S/C36H32N2O5/c1-24-33(38-35(43-24)27-12-6-3-7-13-27)20-21-42-29-18-16-25(17-19-29)22-31(36(40)41)32(37)23-28-14-8-9-15-30(28)34(39)26-10-4-2-5-11-26/h2-19,31,37H,20-23H2,1H3,(H,40,41)/b37-32-.

What are the key properties of 4-(2-benzoylphenyl)-3-imino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid?

4-(2-benzoylphenyl)-3-imino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid has a molecular weight of 572.66 g/mol, XLogP of 7.01, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-benzoylphenyl)-3-imino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]butanoic acid is sourced from PubChem (CID 143433779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).