2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(2,3-difluoro-4-methoxyphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid

C37H36F2N2O6S — CID 88867054

About 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(2,3-difluoro-4-methoxyphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(2,3-difluoro-4-methoxyphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 88867054) has the molecular formula C37H36F2N2O6S and a molecular weight of 674.77 g/mol. Its IUPAC name is 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(2,3-difluoro-4-methoxyphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(2,3-difluoro-4-methoxyphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 88867054
• Molecular Formula: C37H36F2N2O6S
• Molecular Weight: 674.77 g/mol
• Exact Mass: 674.23
• IUPAC Name: 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(2,3-difluoro-4-methoxyphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid
• SMILES: COc1ccc(-c2cccc(-c3cc(C(Cc4ccc(C(=O)NCCS(=O)(=O)O)cc4)c4ccc(C(C)(C)C)cc4)no3)c2)c(F)c1F
• InChI: InChI=1S/C37H36F2N2O6S/c1-37(2,3)28-14-12-24(13-15-28)30(20-23-8-10-25(11-9-23)36(42)40-18-19-48(43,44)45)31-22-33(47-41-31)27-7-5-6-26(21-27)29-16-17-32(46-4)35(39)34(29)38/h5-17,21-22,30H,18-20H2,1-4H3,(H,40,42)(H,43,44,45)
• InChIKey: HRZRRKSMPJMARH-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 118.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.77
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(2,3-difluoro-4-methoxyphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(2,3-difluoro-4-methoxyphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid (CID 88867054) is 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(2,3-difluoro-4-methoxyphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(2,3-difluoro-4-methoxyphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(2,3-difluoro-4-methoxyphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid is COc1ccc(-c2cccc(-c3cc(C(Cc4ccc(C(=O)NCCS(=O)(=O)O)cc4)c4ccc(C(C)(C)C)cc4)no3)c2)c(F)c1F.

What is the InChIKey of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(2,3-difluoro-4-methoxyphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid?

The InChIKey is HRZRRKSMPJMARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F2N2O6S/c1-37(2,3)28-14-12-24(13-15-28)30(20-23-8-10-25(11-9-23)36(42)40-18-19-48(43,44)45)31-22-33(47-41-31)27-7-5-6-26(21-27)29-16-17-32(46-4)35(39)34(29)38/h5-17,21-22,30H,18-20H2,1-4H3,(H,40,42)(H,43,44,45).

What are the key properties of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(2,3-difluoro-4-methoxyphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid?

2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(2,3-difluoro-4-methoxyphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 674.77 g/mol, XLogP of 7.59, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(2,3-difluoro-4-methoxyphenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88867054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).