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

C23H24ClN3O4 — CID 74221144

IUPAC2-amino-2-[5-[5-(4-butyl-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol
SMILESCCCCc1ccc(-c2nc(-c3ccc4oc(C(N)(CO)CO)cc4c3)no2)cc1Cl
InChIInChI=1S/C23H24ClN3O4/c1-2-3-4-14-5-6-16(10-18(14)24)22-26-21(27-31-22)15-7-8-19-17(9-15)11-20(30-19)23(25,12-28)13-29/h5-11,28-29H,2-4,12-13,25H2,1H3
InChIKeySEGOFAHPRPSKBW-UHFFFAOYSA-N
MW441.92 g/mol
LogP4.28
Rot. Bonds8

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

2-amino-2-[5-[5-(4-butyl-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol (PubChem CID 74221144) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is 2-amino-2-[5-[5-(4-butyl-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[5-[5-(4-butyl-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol
PubChem CID74221144
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC Name2-amino-2-[5-[5-(4-butyl-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol
SMILESCCCCc1ccc(-c2nc(-c3ccc4oc(C(N)(CO)CO)cc4c3)no2)cc1Cl
InChIInChI=1S/C23H24ClN3O4/c1-2-3-4-14-5-6-16(10-18(14)24)22-26-21(27-31-22)15-7-8-19-17(9-15)11-20(30-19)23(25,12-28)13-29/h5-11,28-29H,2-4,12-13,25H2,1H3
InChIKeySEGOFAHPRPSKBW-UHFFFAOYSA-N
XLogP4.28
TPSA118.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[5-[5-(4-butyl-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[5-[5-(4-butyl-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol (CID 74221144) is 2-amino-2-[5-[5-(4-butyl-3-chlorophenyl)-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-(4-butyl-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[5-[5-(4-butyl-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol is CCCCc1ccc(-c2nc(-c3ccc4oc(C(N)(CO)CO)cc4c3)no2)cc1Cl.
What is the InChIKey of 2-amino-2-[5-[5-(4-butyl-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol?
The InChIKey is SEGOFAHPRPSKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c1-2-3-4-14-5-6-16(10-18(14)24)22-26-21(27-31-22)15-7-8-19-17(9-15)11-20(30-19)23(25,12-28)13-29/h5-11,28-29H,2-4,12-13,25H2,1H3.
What are the key properties of 2-amino-2-[5-[5-(4-butyl-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol?
2-amino-2-[5-[5-(4-butyl-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol has a molecular weight of 441.92 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[5-[5-(4-butyl-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol is sourced from PubChem (CID 74221144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).