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

C32H24N2O6S — CID 135296215

IUPAC2-(4-prop-2-enoxyphenyl)-5-[[2-(4-prop-2-enoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
SMILESC=CCOc1ccc(-c2nc3cc(S(=O)(=O)c4ccc5oc(-c6ccc(OCC=C)cc6)nc5c4)ccc3o2)cc1
InChIInChI=1S/C32H24N2O6S/c1-3-17-37-23-9-5-21(6-10-23)31-33-27-19-25(13-15-29(27)39-31)41(35,36)26-14-16-30-28(20-26)34-32(40-30)22-7-11-24(12-8-22)38-18-4-2/h3-16,19-20H,1-2,17-18H2
InChIKeyKHCGROMHGNAZFS-UHFFFAOYSA-N
MW564.62 g/mol
LogP7.27
Rot. Bonds10

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

2-(4-prop-2-enoxyphenyl)-5-[[2-(4-prop-2-enoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole (PubChem CID 135296215) has the molecular formula C32H24N2O6S and a molecular weight of 564.62 g/mol. Its IUPAC name is 2-(4-prop-2-enoxyphenyl)-5-[[2-(4-prop-2-enoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-prop-2-enoxyphenyl)-5-[[2-(4-prop-2-enoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
PubChem CID135296215
Molecular FormulaC32H24N2O6S
Molecular Weight564.62 g/mol
Exact Mass564.14
IUPAC Name2-(4-prop-2-enoxyphenyl)-5-[[2-(4-prop-2-enoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
SMILESC=CCOc1ccc(-c2nc3cc(S(=O)(=O)c4ccc5oc(-c6ccc(OCC=C)cc6)nc5c4)ccc3o2)cc1
InChIInChI=1S/C32H24N2O6S/c1-3-17-37-23-9-5-21(6-10-23)31-33-27-19-25(13-15-29(27)39-31)41(35,36)26-14-16-30-28(20-26)34-32(40-30)22-7-11-24(12-8-22)38-18-4-2/h3-16,19-20H,1-2,17-18H2
InChIKeyKHCGROMHGNAZFS-UHFFFAOYSA-N
XLogP7.27
TPSA104.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butoxyphenyl)-5-[[2-(4-butoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
CID 135294656
2-(4-fluorophenyl)-5-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
CID 17297014
5-[2-(1,3-benzoxazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-enoxyphenyl)-1,3-benzoxazole
CID 155173770
2-(3,4-dimethylphenyl)-5-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
CID 17297013
2-[4-(4-ethoxyphenyl)phenyl]-5-methyl-1,3-benzoxazole
CID 102448915
2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonic acid
CID 58810936
5-[[2-(4-butylphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-2-[(4-butylphenyl)methyl]-1,3-benzoxazole
CID 155301867
[4-(5-methylsulfonyl-1,3-benzoxazol-2-yl)phenyl]methanamine
CID 81422815
2-[4-(4-decoxyphenyl)phenyl]-5-nitro-1,3-benzoxazole
CID 102448908
5-chloro-2-(4-methylsulfonylphenyl)-1,3-benzoxazole
CID 67331973
5-ethylsulfonyl-2-(6-fluoronaphthalen-2-yl)-1,3-benzoxazole
CID 67331340
2-(4-decoxyphenyl)-5-nitro-1,3-benzoxazole
CID 102132367

Frequently Asked Questions

What is the IUPAC name of 2-(4-prop-2-enoxyphenyl)-5-[[2-(4-prop-2-enoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole?
The IUPAC name of 2-(4-prop-2-enoxyphenyl)-5-[[2-(4-prop-2-enoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole (CID 135296215) is 2-(4-prop-2-enoxyphenyl)-5-[[2-(4-prop-2-enoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole.
What is the SMILES notation for 2-(4-prop-2-enoxyphenyl)-5-[[2-(4-prop-2-enoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole?
The canonical SMILES for 2-(4-prop-2-enoxyphenyl)-5-[[2-(4-prop-2-enoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole is C=CCOc1ccc(-c2nc3cc(S(=O)(=O)c4ccc5oc(-c6ccc(OCC=C)cc6)nc5c4)ccc3o2)cc1.
What is the InChIKey of 2-(4-prop-2-enoxyphenyl)-5-[[2-(4-prop-2-enoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole?
The InChIKey is KHCGROMHGNAZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2O6S/c1-3-17-37-23-9-5-21(6-10-23)31-33-27-19-25(13-15-29(27)39-31)41(35,36)26-14-16-30-28(20-26)34-32(40-30)22-7-11-24(12-8-22)38-18-4-2/h3-16,19-20H,1-2,17-18H2.
What are the key properties of 2-(4-prop-2-enoxyphenyl)-5-[[2-(4-prop-2-enoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole?
2-(4-prop-2-enoxyphenyl)-5-[[2-(4-prop-2-enoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole has a molecular weight of 564.62 g/mol, XLogP of 7.27, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-prop-2-enoxyphenyl)-5-[[2-(4-prop-2-enoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole is sourced from PubChem (CID 135296215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).