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

C20H18ClN3O4 — CID 58571256

IUPAC2-amino-2-[5-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol
SMILESCc1ccc(-c2nc(-c3ccc4oc(C(N)(CO)CO)cc4c3)no2)cc1Cl
InChIInChI=1S/C20H18ClN3O4/c1-11-2-3-13(7-15(11)21)19-23-18(24-28-19)12-4-5-16-14(6-12)8-17(27-16)20(22,9-25)10-26/h2-8,25-26H,9-10,22H2,1H3
InChIKeyPQCBZHNWGLIJDU-UHFFFAOYSA-N
MW399.83 g/mol
LogP3.25
Rot. Bonds5

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

2-amino-2-[5-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol (PubChem CID 58571256) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is 2-amino-2-[5-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[5-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol
PubChem CID58571256
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name2-amino-2-[5-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol
SMILESCc1ccc(-c2nc(-c3ccc4oc(C(N)(CO)CO)cc4c3)no2)cc1Cl
InChIInChI=1S/C20H18ClN3O4/c1-11-2-3-13(7-15(11)21)19-23-18(24-28-19)12-4-5-16-14(6-12)8-17(27-16)20(22,9-25)10-26/h2-8,25-26H,9-10,22H2,1H3
InChIKeyPQCBZHNWGLIJDU-UHFFFAOYSA-N
XLogP3.25
TPSA118.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.25
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-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[5-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol (CID 58571256) is 2-amino-2-[5-[5-(3-chloro-4-methylphenyl)-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-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[5-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol is Cc1ccc(-c2nc(-c3ccc4oc(C(N)(CO)CO)cc4c3)no2)cc1Cl.
What is the InChIKey of 2-amino-2-[5-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol?
The InChIKey is PQCBZHNWGLIJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-11-2-3-13(7-15(11)21)19-23-18(24-28-19)12-4-5-16-14(6-12)8-17(27-16)20(22,9-25)10-26/h2-8,25-26H,9-10,22H2,1H3.
What are the key properties of 2-amino-2-[5-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol?
2-amino-2-[5-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol has a molecular weight of 399.83 g/mol, XLogP of 3.25, 5 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-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol is sourced from PubChem (CID 58571256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).