2-amino-2-[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol

C23H25N3O6 — CID 45255647

IUPAC2-amino-2-[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol
SMILESCCOc1ccc(-c2nc(-c3ccc4oc(C(N)(CO)CO)cc4c3)no2)cc1OCC
InChIInChI=1S/C23H25N3O6/c1-3-29-18-8-6-15(10-19(18)30-4-2)22-25-21(26-32-22)14-5-7-17-16(9-14)11-20(31-17)23(24,12-27)13-28/h5-11,27-28H,3-4,12-13,24H2,1-2H3
InChIKeyYPBZKICXUPGWLN-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.09
Rot. Bonds9

About 2-amino-2-[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol

2-amino-2-[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol (PubChem CID 45255647) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-amino-2-[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol
PubChem CID45255647
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name2-amino-2-[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol
SMILESCCOc1ccc(-c2nc(-c3ccc4oc(C(N)(CO)CO)cc4c3)no2)cc1OCC
InChIInChI=1S/C23H25N3O6/c1-3-29-18-8-6-15(10-19(18)30-4-2)22-25-21(26-32-22)14-5-7-17-16(9-14)11-20(31-17)23(24,12-27)13-28/h5-11,27-28H,3-4,12-13,24H2,1-2H3
InChIKeyYPBZKICXUPGWLN-UHFFFAOYSA-N
XLogP3.09
TPSA137.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol (CID 45255647) is 2-amino-2-[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol is CCOc1ccc(-c2nc(-c3ccc4oc(C(N)(CO)CO)cc4c3)no2)cc1OCC.
What is the InChIKey of 2-amino-2-[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol?
The InChIKey is YPBZKICXUPGWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-3-29-18-8-6-15(10-19(18)30-4-2)22-25-21(26-32-22)14-5-7-17-16(9-14)11-20(31-17)23(24,12-27)13-28/h5-11,27-28H,3-4,12-13,24H2,1-2H3.
What are the key properties of 2-amino-2-[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol?
2-amino-2-[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol has a molecular weight of 439.47 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol is sourced from PubChem (CID 45255647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).