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

C36H34ClFN2O5S — CID 87420538

IUPAC2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chloro-3-fluorophenyl)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(Cl)c(F)c4)c3)on2)cc1
InChIInChI=1S/C36H34ClFN2O5S/c1-36(2,3)29-14-11-24(12-15-29)30(19-23-7-9-25(10-8-23)35(41)39-17-18-46(42,43)44)33-22-34(45-40-33)28-6-4-5-26(20-28)27-13-16-31(37)32(38)21-27/h4-16,20-22,30H,17-19H2,1-3H3,(H,39,41)(H,42,43,44)
InChIKeyHJTXHHFBDZZBGH-UHFFFAOYSA-N
MW661.20 g/mol
LogP8.09
Rot. Bonds10

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

2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chloro-3-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 87420538) has the molecular formula C36H34ClFN2O5S and a molecular weight of 661.20 g/mol. Its IUPAC name is 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chloro-3-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chloro-3-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid
PubChem CID87420538
Molecular FormulaC36H34ClFN2O5S
Molecular Weight661.20 g/mol
Exact Mass660.19
IUPAC Name2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chloro-3-fluorophenyl)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(Cl)c(F)c4)c3)on2)cc1
InChIInChI=1S/C36H34ClFN2O5S/c1-36(2,3)29-14-11-24(12-15-29)30(19-23-7-9-25(10-8-23)35(41)39-17-18-46(42,43)44)33-22-34(45-40-33)28-6-4-5-26(20-28)27-13-16-31(37)32(38)21-27/h4-16,20-22,30H,17-19H2,1-3H3,(H,39,41)(H,42,43,44)
InChIKeyHJTXHHFBDZZBGH-UHFFFAOYSA-N
XLogP8.09
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.20
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-3-fluorophenyl)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-chloro-3-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid (CID 87420538) is 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chloro-3-fluorophenyl)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-chloro-3-fluorophenyl)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-chloro-3-fluorophenyl)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(Cl)c(F)c4)c3)on2)cc1.
What is the InChIKey of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chloro-3-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid?
The InChIKey is HJTXHHFBDZZBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClFN2O5S/c1-36(2,3)29-14-11-24(12-15-29)30(19-23-7-9-25(10-8-23)35(41)39-17-18-46(42,43)44)33-22-34(45-40-33)28-6-4-5-26(20-28)27-13-16-31(37)32(38)21-27/h4-16,20-22,30H,17-19H2,1-3H3,(H,39,41)(H,42,43,44).
What are the key properties of 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chloro-3-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid?
2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chloro-3-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 661.20 g/mol, XLogP of 8.09, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chloro-3-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 87420538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).