3-(2-phenoxyethyl)-2-[2-[[3-(2-phenoxyethyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-thiophen-2-yl-1,3-benzoxazole

C43H37N2O4S2+ — CID 58803794

IUPAC3-(2-phenoxyethyl)-2-[2-[[3-(2-phenoxyethyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-thiophen-2-yl-1,3-benzoxazole
SMILESCCC(=Cc1oc2ccc(-c3cccs3)cc2[n+]1CCOc1ccccc1)C=C1Oc2ccc(-c3cccs3)cc2N1CCOc1ccccc1
InChIInChI=1S/C43H37N2O4S2/c1-2-31(27-42-44(21-23-46-34-11-5-3-6-12-34)36-29-32(17-19-38(36)48-42)40-15-9-25-50-40)28-43-45(22-24-47-35-13-7-4-8-14-35)37-30-33(18-20-39(37)49-43)41-16-10-26-51-41/h3-20,25-30H,2,21-24H2,1H3/q+1
InChIKeyMWPHWDBGNVIORY-UHFFFAOYSA-N
MW709.91 g/mol
LogP10.87
Rot. Bonds13

About 3-(2-phenoxyethyl)-2-[2-[[3-(2-phenoxyethyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-thiophen-2-yl-1,3-benzoxazole

3-(2-phenoxyethyl)-2-[2-[[3-(2-phenoxyethyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-thiophen-2-yl-1,3-benzoxazole (PubChem CID 58803794) has the molecular formula C43H37N2O4S2+ and a molecular weight of 709.91 g/mol. Its IUPAC name is 3-(2-phenoxyethyl)-2-[2-[[3-(2-phenoxyethyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-thiophen-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name3-(2-phenoxyethyl)-2-[2-[[3-(2-phenoxyethyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-thiophen-2-yl-1,3-benzoxazole
PubChem CID58803794
Molecular FormulaC43H37N2O4S2+
Molecular Weight709.91 g/mol
Exact Mass709.22
IUPAC Name3-(2-phenoxyethyl)-2-[2-[[3-(2-phenoxyethyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-thiophen-2-yl-1,3-benzoxazole
SMILESCCC(=Cc1oc2ccc(-c3cccs3)cc2[n+]1CCOc1ccccc1)C=C1Oc2ccc(-c3cccs3)cc2N1CCOc1ccccc1
InChIInChI=1S/C43H37N2O4S2/c1-2-31(27-42-44(21-23-46-34-11-5-3-6-12-34)36-29-32(17-19-38(36)48-42)40-15-9-25-50-40)28-43-45(22-24-47-35-13-7-4-8-14-35)37-30-33(18-20-39(37)49-43)41-16-10-26-51-41/h3-20,25-30H,2,21-24H2,1H3/q+1
InChIKeyMWPHWDBGNVIORY-UHFFFAOYSA-N
XLogP10.87
TPSA47.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.91
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenoxyethyl)-2-[2-[[3-(2-phenoxyethyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-thiophen-2-yl-1,3-benzoxazole?
The IUPAC name of 3-(2-phenoxyethyl)-2-[2-[[3-(2-phenoxyethyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-thiophen-2-yl-1,3-benzoxazole (CID 58803794) is 3-(2-phenoxyethyl)-2-[2-[[3-(2-phenoxyethyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-thiophen-2-yl-1,3-benzoxazole.
What is the SMILES notation for 3-(2-phenoxyethyl)-2-[2-[[3-(2-phenoxyethyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-thiophen-2-yl-1,3-benzoxazole?
The canonical SMILES for 3-(2-phenoxyethyl)-2-[2-[[3-(2-phenoxyethyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-thiophen-2-yl-1,3-benzoxazole is CCC(=Cc1oc2ccc(-c3cccs3)cc2[n+]1CCOc1ccccc1)C=C1Oc2ccc(-c3cccs3)cc2N1CCOc1ccccc1.
What is the InChIKey of 3-(2-phenoxyethyl)-2-[2-[[3-(2-phenoxyethyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-thiophen-2-yl-1,3-benzoxazole?
The InChIKey is MWPHWDBGNVIORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37N2O4S2/c1-2-31(27-42-44(21-23-46-34-11-5-3-6-12-34)36-29-32(17-19-38(36)48-42)40-15-9-25-50-40)28-43-45(22-24-47-35-13-7-4-8-14-35)37-30-33(18-20-39(37)49-43)41-16-10-26-51-41/h3-20,25-30H,2,21-24H2,1H3/q+1.
What are the key properties of 3-(2-phenoxyethyl)-2-[2-[[3-(2-phenoxyethyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-thiophen-2-yl-1,3-benzoxazole?
3-(2-phenoxyethyl)-2-[2-[[3-(2-phenoxyethyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-thiophen-2-yl-1,3-benzoxazole has a molecular weight of 709.91 g/mol, XLogP of 10.87, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenoxyethyl)-2-[2-[[3-(2-phenoxyethyl)-5-thiophen-2-yl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-thiophen-2-yl-1,3-benzoxazole is sourced from PubChem (CID 58803794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).