2-(4-butoxyphenyl)-5-[[2-(4-butoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole

C34H32N2O6S — CID 135294656

IUPAC2-(4-butoxyphenyl)-5-[[2-(4-butoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
SMILESCCCCOc1ccc(-c2nc3cc(S(=O)(=O)c4ccc5oc(-c6ccc(OCCCC)cc6)nc5c4)ccc3o2)cc1
InChIInChI=1S/C34H32N2O6S/c1-3-5-19-39-25-11-7-23(8-12-25)33-35-29-21-27(15-17-31(29)41-33)43(37,38)28-16-18-32-30(22-28)36-34(42-32)24-9-13-26(14-10-24)40-20-6-4-2/h7-18,21-22H,3-6,19-20H2,1-2H3
InChIKeySOZVTMSYODCFNU-UHFFFAOYSA-N
MW596.71 g/mol
LogP8.49
Rot. Bonds12

About 2-(4-butoxyphenyl)-5-[[2-(4-butoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole

2-(4-butoxyphenyl)-5-[[2-(4-butoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole (PubChem CID 135294656) has the molecular formula C34H32N2O6S and a molecular weight of 596.71 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-5-[[2-(4-butoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-5-[[2-(4-butoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
PubChem CID135294656
Molecular FormulaC34H32N2O6S
Molecular Weight596.71 g/mol
Exact Mass596.20
IUPAC Name2-(4-butoxyphenyl)-5-[[2-(4-butoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
SMILESCCCCOc1ccc(-c2nc3cc(S(=O)(=O)c4ccc5oc(-c6ccc(OCCCC)cc6)nc5c4)ccc3o2)cc1
InChIInChI=1S/C34H32N2O6S/c1-3-5-19-39-25-11-7-23(8-12-25)33-35-29-21-27(15-17-31(29)41-33)43(37,38)28-16-18-32-30(22-28)36-34(42-32)24-9-13-26(14-10-24)40-20-6-4-2/h7-18,21-22H,3-6,19-20H2,1-2H3
InChIKeySOZVTMSYODCFNU-UHFFFAOYSA-N
XLogP8.49
TPSA104.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.71
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-prop-2-enoxyphenyl)-5-[[2-(4-prop-2-enoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
CID 135296215
2-(4-decoxyphenyl)-5-nitro-1,3-benzoxazole
CID 102132367
2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 18690347
2-[4-(4-decoxyphenyl)phenyl]-5-nitro-1,3-benzoxazole
CID 102448908
5-[[2-(4-butylphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-2-[(4-butylphenyl)methyl]-1,3-benzoxazole
CID 155301867
2-(4-decoxyphenyl)-5-octyl-1,3-benzoxazole
CID 19021149
2-(4-fluorophenyl)-5-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
CID 17297014
octyl 2-(4-decoxyphenyl)-1,3-benzoxazole-5-carboxylate
CID 19795413
2-(3,4-dimethylphenyl)-5-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
CID 17297013
4-butoxy-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 3877415
4-(6-butoxy-1,3-benzoxazol-2-yl)aniline
CID 129018379
2-[4-(4-ethoxyphenyl)phenyl]-5-methyl-1,3-benzoxazole
CID 102448915

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-5-[[2-(4-butoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole?
The IUPAC name of 2-(4-butoxyphenyl)-5-[[2-(4-butoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole (CID 135294656) is 2-(4-butoxyphenyl)-5-[[2-(4-butoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole.
What is the SMILES notation for 2-(4-butoxyphenyl)-5-[[2-(4-butoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole?
The canonical SMILES for 2-(4-butoxyphenyl)-5-[[2-(4-butoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole is CCCCOc1ccc(-c2nc3cc(S(=O)(=O)c4ccc5oc(-c6ccc(OCCCC)cc6)nc5c4)ccc3o2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-5-[[2-(4-butoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole?
The InChIKey is SOZVTMSYODCFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O6S/c1-3-5-19-39-25-11-7-23(8-12-25)33-35-29-21-27(15-17-31(29)41-33)43(37,38)28-16-18-32-30(22-28)36-34(42-32)24-9-13-26(14-10-24)40-20-6-4-2/h7-18,21-22H,3-6,19-20H2,1-2H3.
What are the key properties of 2-(4-butoxyphenyl)-5-[[2-(4-butoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole?
2-(4-butoxyphenyl)-5-[[2-(4-butoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole has a molecular weight of 596.71 g/mol, XLogP of 8.49, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-5-[[2-(4-butoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole is sourced from PubChem (CID 135294656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).