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

C35H34N2O4S — CID 155301867

IUPAC5-[[2-(4-butylphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-2-[(4-butylphenyl)methyl]-1,3-benzoxazole
SMILESCCCCc1ccc(Cc2nc3cc(S(=O)(=O)c4ccc5oc(-c6ccc(CCCC)cc6)nc5c4)ccc3o2)cc1
InChIInChI=1S/C35H34N2O4S/c1-3-5-7-24-9-11-26(12-10-24)21-34-36-30-22-28(17-19-32(30)40-34)42(38,39)29-18-20-33-31(23-29)37-35(41-33)27-15-13-25(14-16-27)8-6-4-2/h9-20,22-23H,3-8,21H2,1-2H3
InChIKeyRWKFGVQMWSPUHE-UHFFFAOYSA-N
MW578.73 g/mol
LogP8.74
Rot. Bonds11

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

5-[[2-(4-butylphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-2-[(4-butylphenyl)methyl]-1,3-benzoxazole (PubChem CID 155301867) has the molecular formula C35H34N2O4S and a molecular weight of 578.73 g/mol. Its IUPAC name is 5-[[2-(4-butylphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-2-[(4-butylphenyl)methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-[[2-(4-butylphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-2-[(4-butylphenyl)methyl]-1,3-benzoxazole
PubChem CID155301867
Molecular FormulaC35H34N2O4S
Molecular Weight578.73 g/mol
Exact Mass578.22
IUPAC Name5-[[2-(4-butylphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-2-[(4-butylphenyl)methyl]-1,3-benzoxazole
SMILESCCCCc1ccc(Cc2nc3cc(S(=O)(=O)c4ccc5oc(-c6ccc(CCCC)cc6)nc5c4)ccc3o2)cc1
InChIInChI=1S/C35H34N2O4S/c1-3-5-7-24-9-11-26(12-10-24)21-34-36-30-22-28(17-19-32(30)40-34)42(38,39)29-18-20-33-31(23-29)37-35(41-33)27-15-13-25(14-16-27)8-6-4-2/h9-20,22-23H,3-8,21H2,1-2H3
InChIKeyRWKFGVQMWSPUHE-UHFFFAOYSA-N
XLogP8.74
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.73
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-butoxyphenyl)-5-[[2-(4-butoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
CID 135294656
5-hexyl-2-(4-octylphenyl)-1,3-benzoxazole
CID 19021147
2-(4-fluorophenyl)-5-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
CID 17297014
2-(3,4-dimethylphenyl)-5-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
CID 17297013
[4-(5-methylsulfonyl-1,3-benzoxazol-2-yl)phenyl]methanamine
CID 81422815
5-ethylsulfonyl-2-hexyl-1,3-benzoxazole
CID 68741368
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-octyl-1,3-benzoxazole
CID 19021149
3-[4-(1,3-benzoxazol-2-yl)phenyl]propyl 4-methylbenzenesulfonate
CID 19420776
5-decyl-2-propyl-1,3-benzoxazole
CID 170290487
5-chloro-2-(4-methylsulfonylphenyl)-1,3-benzoxazole
CID 67331973
2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonic acid
CID 58810936

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-butylphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-2-[(4-butylphenyl)methyl]-1,3-benzoxazole?
The IUPAC name of 5-[[2-(4-butylphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-2-[(4-butylphenyl)methyl]-1,3-benzoxazole (CID 155301867) is 5-[[2-(4-butylphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-2-[(4-butylphenyl)methyl]-1,3-benzoxazole.
What is the SMILES notation for 5-[[2-(4-butylphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-2-[(4-butylphenyl)methyl]-1,3-benzoxazole?
The canonical SMILES for 5-[[2-(4-butylphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-2-[(4-butylphenyl)methyl]-1,3-benzoxazole is CCCCc1ccc(Cc2nc3cc(S(=O)(=O)c4ccc5oc(-c6ccc(CCCC)cc6)nc5c4)ccc3o2)cc1.
What is the InChIKey of 5-[[2-(4-butylphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-2-[(4-butylphenyl)methyl]-1,3-benzoxazole?
The InChIKey is RWKFGVQMWSPUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O4S/c1-3-5-7-24-9-11-26(12-10-24)21-34-36-30-22-28(17-19-32(30)40-34)42(38,39)29-18-20-33-31(23-29)37-35(41-33)27-15-13-25(14-16-27)8-6-4-2/h9-20,22-23H,3-8,21H2,1-2H3.
What are the key properties of 5-[[2-(4-butylphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-2-[(4-butylphenyl)methyl]-1,3-benzoxazole?
5-[[2-(4-butylphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-2-[(4-butylphenyl)methyl]-1,3-benzoxazole has a molecular weight of 578.73 g/mol, XLogP of 8.74, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-butylphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-2-[(4-butylphenyl)methyl]-1,3-benzoxazole is sourced from PubChem (CID 155301867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).