2-[[4-[(4-tert-butylphenyl)-[5-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,2-oxazol-3-yl]methoxy]benzoyl]amino]ethanesulfinic acid

C36H33F3N2O5S — CID 67490619

IUPAC2-[[4-[(4-tert-butylphenyl)-[5-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,2-oxazol-3-yl]methoxy]benzoyl]amino]ethanesulfinic acid
SMILESCC(C)(C)c1ccc(C(Oc2ccc(C(=O)NCCS(=O)O)cc2)c2cc(-c3cccc(-c4ccc(C(F)(F)F)cc4)c3)on2)cc1
InChIInChI=1S/C36H33F3N2O5S/c1-35(2,3)28-13-9-24(10-14-28)33(45-30-17-11-25(12-18-30)34(42)40-19-20-47(43)44)31-22-32(46-41-31)27-6-4-5-26(21-27)23-7-15-29(16-8-23)36(37,38)39/h4-18,21-22,33H,19-20H2,1-3H3,(H,40,42)(H,43,44)
InChIKeySQMLEIMZQSZRHY-UHFFFAOYSA-N
MW662.73 g/mol
LogP8.44
Rot. Bonds10

About 2-[[4-[(4-tert-butylphenyl)-[5-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,2-oxazol-3-yl]methoxy]benzoyl]amino]ethanesulfinic acid

2-[[4-[(4-tert-butylphenyl)-[5-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,2-oxazol-3-yl]methoxy]benzoyl]amino]ethanesulfinic acid (PubChem CID 67490619) has the molecular formula C36H33F3N2O5S and a molecular weight of 662.73 g/mol. Its IUPAC name is 2-[[4-[(4-tert-butylphenyl)-[5-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,2-oxazol-3-yl]methoxy]benzoyl]amino]ethanesulfinic acid.

Molecular Properties

Compound Name2-[[4-[(4-tert-butylphenyl)-[5-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,2-oxazol-3-yl]methoxy]benzoyl]amino]ethanesulfinic acid
PubChem CID67490619
Molecular FormulaC36H33F3N2O5S
Molecular Weight662.73 g/mol
Exact Mass662.21
IUPAC Name2-[[4-[(4-tert-butylphenyl)-[5-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,2-oxazol-3-yl]methoxy]benzoyl]amino]ethanesulfinic acid
SMILESCC(C)(C)c1ccc(C(Oc2ccc(C(=O)NCCS(=O)O)cc2)c2cc(-c3cccc(-c4ccc(C(F)(F)F)cc4)c3)on2)cc1
InChIInChI=1S/C36H33F3N2O5S/c1-35(2,3)28-13-9-24(10-14-28)33(45-30-17-11-25(12-18-30)34(42)40-19-20-47(43)44)31-22-32(46-41-31)27-6-4-5-26(21-27)23-7-15-29(16-8-23)36(37,38)39/h4-18,21-22,33H,19-20H2,1-3H3,(H,40,42)(H,43,44)
InChIKeySQMLEIMZQSZRHY-UHFFFAOYSA-N
XLogP8.44
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.73
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-tert-butylphenyl)-[5-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,2-oxazol-3-yl]methoxy]benzoyl]amino]ethanesulfinic acid?
The IUPAC name of 2-[[4-[(4-tert-butylphenyl)-[5-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,2-oxazol-3-yl]methoxy]benzoyl]amino]ethanesulfinic acid (CID 67490619) is 2-[[4-[(4-tert-butylphenyl)-[5-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,2-oxazol-3-yl]methoxy]benzoyl]amino]ethanesulfinic acid.
What is the SMILES notation for 2-[[4-[(4-tert-butylphenyl)-[5-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,2-oxazol-3-yl]methoxy]benzoyl]amino]ethanesulfinic acid?
The canonical SMILES for 2-[[4-[(4-tert-butylphenyl)-[5-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,2-oxazol-3-yl]methoxy]benzoyl]amino]ethanesulfinic acid is CC(C)(C)c1ccc(C(Oc2ccc(C(=O)NCCS(=O)O)cc2)c2cc(-c3cccc(-c4ccc(C(F)(F)F)cc4)c3)on2)cc1.
What is the InChIKey of 2-[[4-[(4-tert-butylphenyl)-[5-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,2-oxazol-3-yl]methoxy]benzoyl]amino]ethanesulfinic acid?
The InChIKey is SQMLEIMZQSZRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F3N2O5S/c1-35(2,3)28-13-9-24(10-14-28)33(45-30-17-11-25(12-18-30)34(42)40-19-20-47(43)44)31-22-32(46-41-31)27-6-4-5-26(21-27)23-7-15-29(16-8-23)36(37,38)39/h4-18,21-22,33H,19-20H2,1-3H3,(H,40,42)(H,43,44).
What are the key properties of 2-[[4-[(4-tert-butylphenyl)-[5-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,2-oxazol-3-yl]methoxy]benzoyl]amino]ethanesulfinic acid?
2-[[4-[(4-tert-butylphenyl)-[5-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,2-oxazol-3-yl]methoxy]benzoyl]amino]ethanesulfinic acid has a molecular weight of 662.73 g/mol, XLogP of 8.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-tert-butylphenyl)-[5-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,2-oxazol-3-yl]methoxy]benzoyl]amino]ethanesulfinic acid is sourced from PubChem (CID 67490619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).