3-[(E)-2-[4-[[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-chlorophenyl]ethenyl]benzoic acid

C29H24Cl3NO4 — CID 24776361

About 3-[(E)-2-[4-[[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-chlorophenyl]ethenyl]benzoic acid

3-[(E)-2-[4-[[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-chlorophenyl]ethenyl]benzoic acid (PubChem CID 24776361) has the molecular formula C29H24Cl3NO4 and a molecular weight of 556.87 g/mol. Its IUPAC name is 3-[(E)-2-[4-[[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-chlorophenyl]ethenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(E)-2-[4-[[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-chlorophenyl]ethenyl]benzoic acid
• PubChem CID: 24776361
• Molecular Formula: C29H24Cl3NO4
• Molecular Weight: 556.87 g/mol
• Exact Mass: 555.08
• IUPAC Name: 3-[(E)-2-[4-[[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-chlorophenyl]ethenyl]benzoic acid
• SMILES: CC(C)(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
• InChI: InChI=1S/C29H24Cl3NO4/c1-29(2,3)27-21(26(33-37-27)25-22(30)8-5-9-23(25)31)16-36-20-13-12-18(24(32)15-20)11-10-17-6-4-7-19(14-17)28(34)35/h4-15H,16H2,1-3H3,(H,34,35)/b11-10+
• InChIKey: IFMOAZDMPOYCDF-ZHACJKMWSA-N
• XLogP: 9.05
• TPSA: 72.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.87
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[4-[[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-chlorophenyl]ethenyl]benzoic acid?

The IUPAC name of 3-[(E)-2-[4-[[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-chlorophenyl]ethenyl]benzoic acid (CID 24776361) is 3-[(E)-2-[4-[[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-chlorophenyl]ethenyl]benzoic acid.

What is the SMILES notation for 3-[(E)-2-[4-[[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-chlorophenyl]ethenyl]benzoic acid?

The canonical SMILES for 3-[(E)-2-[4-[[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-chlorophenyl]ethenyl]benzoic acid is CC(C)(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1.

What is the InChIKey of 3-[(E)-2-[4-[[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-chlorophenyl]ethenyl]benzoic acid?

The InChIKey is IFMOAZDMPOYCDF-ZHACJKMWSA-N. The full InChI is InChI=1S/C29H24Cl3NO4/c1-29(2,3)27-21(26(33-37-27)25-22(30)8-5-9-23(25)31)16-36-20-13-12-18(24(32)15-20)11-10-17-6-4-7-19(14-17)28(34)35/h4-15H,16H2,1-3H3,(H,34,35)/b11-10+.

What are the key properties of 3-[(E)-2-[4-[[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-chlorophenyl]ethenyl]benzoic acid?

3-[(E)-2-[4-[[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-chlorophenyl]ethenyl]benzoic acid has a molecular weight of 556.87 g/mol, XLogP of 9.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-[4-[[5-tert-butyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-chlorophenyl]ethenyl]benzoic acid is sourced from PubChem (CID 24776361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).