2-amino-2-[5-[5-(3-chloro-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-benzofuran-2-yl]propan-1-ol

C23H24ClN3O4 — CID 123764157

IUPAC2-amino-2-[5-[5-(3-chloro-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-benzofuran-2-yl]propan-1-ol
SMILESCCCOc1ccc(-c2nc(-c3ccc4oc(C(C)(N)CO)c(C)c4c3)no2)cc1Cl
InChIInChI=1S/C23H24ClN3O4/c1-4-9-29-19-8-6-15(11-17(19)24)22-26-21(27-31-22)14-5-7-18-16(10-14)13(2)20(30-18)23(3,25)12-28/h5-8,10-11,28H,4,9,12,25H2,1-3H3
InChIKeyMKSXWJRPYVKUAX-UHFFFAOYSA-N
MW441.92 g/mol
LogP5.07
Rot. Bonds7

About 2-amino-2-[5-[5-(3-chloro-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-benzofuran-2-yl]propan-1-ol

2-amino-2-[5-[5-(3-chloro-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-benzofuran-2-yl]propan-1-ol (PubChem CID 123764157) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is 2-amino-2-[5-[5-(3-chloro-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-benzofuran-2-yl]propan-1-ol.

Molecular Properties

Compound Name2-amino-2-[5-[5-(3-chloro-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-benzofuran-2-yl]propan-1-ol
PubChem CID123764157
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC Name2-amino-2-[5-[5-(3-chloro-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-benzofuran-2-yl]propan-1-ol
SMILESCCCOc1ccc(-c2nc(-c3ccc4oc(C(C)(N)CO)c(C)c4c3)no2)cc1Cl
InChIInChI=1S/C23H24ClN3O4/c1-4-9-29-19-8-6-15(11-17(19)24)22-26-21(27-31-22)14-5-7-18-16(10-14)13(2)20(30-18)23(3,25)12-28/h5-8,10-11,28H,4,9,12,25H2,1-3H3
InChIKeyMKSXWJRPYVKUAX-UHFFFAOYSA-N
XLogP5.07
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.92
LogP ≤ 55.07
H-Bond Donors ≤ 52
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-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-benzofuran-2-yl]propan-1-ol?
The IUPAC name of 2-amino-2-[5-[5-(3-chloro-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-benzofuran-2-yl]propan-1-ol (CID 123764157) is 2-amino-2-[5-[5-(3-chloro-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-benzofuran-2-yl]propan-1-ol.
What is the SMILES notation for 2-amino-2-[5-[5-(3-chloro-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-benzofuran-2-yl]propan-1-ol?
The canonical SMILES for 2-amino-2-[5-[5-(3-chloro-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-benzofuran-2-yl]propan-1-ol is CCCOc1ccc(-c2nc(-c3ccc4oc(C(C)(N)CO)c(C)c4c3)no2)cc1Cl.
What is the InChIKey of 2-amino-2-[5-[5-(3-chloro-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-benzofuran-2-yl]propan-1-ol?
The InChIKey is MKSXWJRPYVKUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c1-4-9-29-19-8-6-15(11-17(19)24)22-26-21(27-31-22)14-5-7-18-16(10-14)13(2)20(30-18)23(3,25)12-28/h5-8,10-11,28H,4,9,12,25H2,1-3H3.
What are the key properties of 2-amino-2-[5-[5-(3-chloro-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-benzofuran-2-yl]propan-1-ol?
2-amino-2-[5-[5-(3-chloro-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-benzofuran-2-yl]propan-1-ol has a molecular weight of 441.92 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 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-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methyl-1-benzofuran-2-yl]propan-1-ol is sourced from PubChem (CID 123764157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).