3-[[4-[2-[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-4-(4-methylphenoxy)-4-oxobutanoic acid

C30H28ClNO6 — CID 20723573

About 3-[[4-[2-[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-4-(4-methylphenoxy)-4-oxobutanoic acid

3-[[4-[2-[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-4-(4-methylphenoxy)-4-oxobutanoic acid (PubChem CID 20723573) has the molecular formula C30H28ClNO6 and a molecular weight of 534.01 g/mol. Its IUPAC name is 3-[[4-[2-[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-4-(4-methylphenoxy)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-4-(4-methylphenoxy)-4-oxobutanoic acid
• PubChem CID: 20723573
• Molecular Formula: C30H28ClNO6
• Molecular Weight: 534.01 g/mol
• Exact Mass: 533.16
• IUPAC Name: 3-[[4-[2-[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-4-(4-methylphenoxy)-4-oxobutanoic acid
• SMILES: Cc1ccc(OC(=O)C(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4Cl)oc3C)cc2)cc1
• InChI: InChI=1S/C30H28ClNO6/c1-19-7-11-24(12-8-19)38-30(35)22(18-28(33)34)17-21-9-13-23(14-10-21)36-16-15-27-20(2)37-29(32-27)25-5-3-4-6-26(25)31/h3-14,22H,15-18H2,1-2H3,(H,33,34)
• InChIKey: ZKWUXHLKUWQBGH-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 98.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.01
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[2-[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-4-(4-methylphenoxy)-4-oxobutanoic acid (CID 20723573) is 3-[[4-[2-[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-4-(4-methylphenoxy)-4-oxobutanoic acid.

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

The canonical SMILES for 3-[[4-[2-[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-4-(4-methylphenoxy)-4-oxobutanoic acid is Cc1ccc(OC(=O)C(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4Cl)oc3C)cc2)cc1.

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

The InChIKey is ZKWUXHLKUWQBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClNO6/c1-19-7-11-24(12-8-19)38-30(35)22(18-28(33)34)17-21-9-13-23(14-10-21)36-16-15-27-20(2)37-29(32-27)25-5-3-4-6-26(25)31/h3-14,22H,15-18H2,1-2H3,(H,33,34).

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

3-[[4-[2-[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-4-(4-methylphenoxy)-4-oxobutanoic acid has a molecular weight of 534.01 g/mol, XLogP of 6.47, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-4-(4-methylphenoxy)-4-oxobutanoic acid is sourced from PubChem (CID 20723573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).