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

C35H32F2N2O5S — CID 67766173

IUPAC2-[[4-[(4-tert-butylphenyl)-[5-[3-fluoro-5-(4-fluorophenyl)phenyl]-1,2-oxazol-3-yl]methoxy]benzoyl]amino]ethanesulfinic acid
SMILESCC(C)(C)c1ccc(C(Oc2ccc(C(=O)NCCS(=O)O)cc2)c2cc(-c3cc(F)cc(-c4ccc(F)cc4)c3)on2)cc1
InChIInChI=1S/C35H32F2N2O5S/c1-35(2,3)27-10-4-23(5-11-27)33(43-30-14-8-24(9-15-30)34(40)38-16-17-45(41)42)31-21-32(44-39-31)26-18-25(19-29(37)20-26)22-6-12-28(36)13-7-22/h4-15,18-21,33H,16-17H2,1-3H3,(H,38,40)(H,41,42)
InChIKeyRFFFOLXLEIOGCE-UHFFFAOYSA-N
MW630.71 g/mol
LogP7.70
Rot. Bonds10

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

2-[[4-[(4-tert-butylphenyl)-[5-[3-fluoro-5-(4-fluorophenyl)phenyl]-1,2-oxazol-3-yl]methoxy]benzoyl]amino]ethanesulfinic acid (PubChem CID 67766173) has the molecular formula C35H32F2N2O5S and a molecular weight of 630.71 g/mol. Its IUPAC name is 2-[[4-[(4-tert-butylphenyl)-[5-[3-fluoro-5-(4-fluorophenyl)phenyl]-1,2-oxazol-3-yl]methoxy]benzoyl]amino]ethanesulfinic acid.

Molecular Properties

Compound Name2-[[4-[(4-tert-butylphenyl)-[5-[3-fluoro-5-(4-fluorophenyl)phenyl]-1,2-oxazol-3-yl]methoxy]benzoyl]amino]ethanesulfinic acid
PubChem CID67766173
Molecular FormulaC35H32F2N2O5S
Molecular Weight630.71 g/mol
Exact Mass630.20
IUPAC Name2-[[4-[(4-tert-butylphenyl)-[5-[3-fluoro-5-(4-fluorophenyl)phenyl]-1,2-oxazol-3-yl]methoxy]benzoyl]amino]ethanesulfinic acid
SMILESCC(C)(C)c1ccc(C(Oc2ccc(C(=O)NCCS(=O)O)cc2)c2cc(-c3cc(F)cc(-c4ccc(F)cc4)c3)on2)cc1
InChIInChI=1S/C35H32F2N2O5S/c1-35(2,3)27-10-4-23(5-11-27)33(43-30-14-8-24(9-15-30)34(40)38-16-17-45(41)42)31-21-32(44-39-31)26-18-25(19-29(37)20-26)22-6-12-28(36)13-7-22/h4-15,18-21,33H,16-17H2,1-3H3,(H,38,40)(H,41,42)
InChIKeyRFFFOLXLEIOGCE-UHFFFAOYSA-N
XLogP7.70
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.71
LogP ≤ 57.70
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-fluoro-5-(4-fluorophenyl)phenyl]-1,2-oxazol-3-yl]methoxy]benzoyl]amino]ethanesulfinic acid?
The IUPAC name of 2-[[4-[(4-tert-butylphenyl)-[5-[3-fluoro-5-(4-fluorophenyl)phenyl]-1,2-oxazol-3-yl]methoxy]benzoyl]amino]ethanesulfinic acid (CID 67766173) is 2-[[4-[(4-tert-butylphenyl)-[5-[3-fluoro-5-(4-fluorophenyl)phenyl]-1,2-oxazol-3-yl]methoxy]benzoyl]amino]ethanesulfinic acid.
What is the SMILES notation for 2-[[4-[(4-tert-butylphenyl)-[5-[3-fluoro-5-(4-fluorophenyl)phenyl]-1,2-oxazol-3-yl]methoxy]benzoyl]amino]ethanesulfinic acid?
The canonical SMILES for 2-[[4-[(4-tert-butylphenyl)-[5-[3-fluoro-5-(4-fluorophenyl)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(-c3cc(F)cc(-c4ccc(F)cc4)c3)on2)cc1.
What is the InChIKey of 2-[[4-[(4-tert-butylphenyl)-[5-[3-fluoro-5-(4-fluorophenyl)phenyl]-1,2-oxazol-3-yl]methoxy]benzoyl]amino]ethanesulfinic acid?
The InChIKey is RFFFOLXLEIOGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F2N2O5S/c1-35(2,3)27-10-4-23(5-11-27)33(43-30-14-8-24(9-15-30)34(40)38-16-17-45(41)42)31-21-32(44-39-31)26-18-25(19-29(37)20-26)22-6-12-28(36)13-7-22/h4-15,18-21,33H,16-17H2,1-3H3,(H,38,40)(H,41,42).
What are the key properties of 2-[[4-[(4-tert-butylphenyl)-[5-[3-fluoro-5-(4-fluorophenyl)phenyl]-1,2-oxazol-3-yl]methoxy]benzoyl]amino]ethanesulfinic acid?
2-[[4-[(4-tert-butylphenyl)-[5-[3-fluoro-5-(4-fluorophenyl)phenyl]-1,2-oxazol-3-yl]methoxy]benzoyl]amino]ethanesulfinic acid has a molecular weight of 630.71 g/mol, XLogP of 7.70, 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-fluoro-5-(4-fluorophenyl)phenyl]-1,2-oxazol-3-yl]methoxy]benzoyl]amino]ethanesulfinic acid is sourced from PubChem (CID 67766173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).