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

C37H35F3N2O6S — CID 88866991

IUPAC2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid
SMILESCC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2cc(-c3cccc(-c4ccc(OC(F)(F)F)cc4)c3)on2)cc1
InChIInChI=1S/C37H35F3N2O6S/c1-36(2,3)30-15-11-26(12-16-30)32(21-24-7-9-27(10-8-24)35(43)41-19-20-49(44,45)46)33-23-34(48-42-33)29-6-4-5-28(22-29)25-13-17-31(18-14-25)47-37(38,39)40/h4-18,22-23,32H,19-21H2,1-3H3,(H,41,43)(H,44,45,46)
InChIKeyYNJZNCATVDPQKA-UHFFFAOYSA-N
MW692.76 g/mol
LogP8.20
Rot. Bonds11

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

2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 88866991) has the molecular formula C37H35F3N2O6S and a molecular weight of 692.76 g/mol. Its IUPAC name is 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid
PubChem CID88866991
Molecular FormulaC37H35F3N2O6S
Molecular Weight692.76 g/mol
Exact Mass692.22
IUPAC Name2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid
SMILESCC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2cc(-c3cccc(-c4ccc(OC(F)(F)F)cc4)c3)on2)cc1
InChIInChI=1S/C37H35F3N2O6S/c1-36(2,3)30-15-11-26(12-16-30)32(21-24-7-9-27(10-8-24)35(43)41-19-20-49(44,45)46)33-23-34(48-42-33)29-6-4-5-28(22-29)25-13-17-31(18-14-25)47-37(38,39)40/h4-18,22-23,32H,19-21H2,1-3H3,(H,41,43)(H,44,45,46)
InChIKeyYNJZNCATVDPQKA-UHFFFAOYSA-N
XLogP8.20
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.76
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid (CID 88866991) is 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[4-(trifluoromethoxy)phenyl]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-[4-(trifluoromethoxy)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid is CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2cc(-c3cccc(-c4ccc(OC(F)(F)F)cc4)c3)on2)cc1.
What is the InChIKey of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid?
The InChIKey is YNJZNCATVDPQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F3N2O6S/c1-36(2,3)30-15-11-26(12-16-30)32(21-24-7-9-27(10-8-24)35(43)41-19-20-49(44,45)46)33-23-34(48-42-33)29-6-4-5-28(22-29)25-13-17-31(18-14-25)47-37(38,39)40/h4-18,22-23,32H,19-21H2,1-3H3,(H,41,43)(H,44,45,46).
What are the key properties of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid?
2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 692.76 g/mol, XLogP of 8.20, 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-[4-(trifluoromethoxy)phenyl]phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88866991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).