ethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanoate

C23H22ClN3O5 — CID 67284102

IUPACethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2noc(-c3cnc(OC(C)C)c(Cl)c3)n2)c2ccoc12
InChIInChI=1S/C23H22ClN3O5/c1-4-29-19(28)8-6-14-5-7-17(16-9-10-30-20(14)16)21-26-22(32-27-21)15-11-18(24)23(25-12-15)31-13(2)3/h5,7,9-13H,4,6,8H2,1-3H3
InChIKeySQAOFRNEGSFIRU-UHFFFAOYSA-N
MW455.90 g/mol
LogP5.48
Rot. Bonds8

About ethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanoate

ethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanoate (PubChem CID 67284102) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is ethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanoate
PubChem CID67284102
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC Nameethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2noc(-c3cnc(OC(C)C)c(Cl)c3)n2)c2ccoc12
InChIInChI=1S/C23H22ClN3O5/c1-4-29-19(28)8-6-14-5-7-17(16-9-10-30-20(14)16)21-26-22(32-27-21)15-11-18(24)23(25-12-15)31-13(2)3/h5,7,9-13H,4,6,8H2,1-3H3
InChIKeySQAOFRNEGSFIRU-UHFFFAOYSA-N
XLogP5.48
TPSA100.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.90
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanoate?
The IUPAC name of ethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanoate (CID 67284102) is ethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanoate is CCOC(=O)CCc1ccc(-c2noc(-c3cnc(OC(C)C)c(Cl)c3)n2)c2ccoc12.
What is the InChIKey of ethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanoate?
The InChIKey is SQAOFRNEGSFIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O5/c1-4-29-19(28)8-6-14-5-7-17(16-9-10-30-20(14)16)21-26-22(32-27-21)15-11-18(24)23(25-12-15)31-13(2)3/h5,7,9-13H,4,6,8H2,1-3H3.
What are the key properties of ethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanoate?
ethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanoate has a molecular weight of 455.90 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-7-yl]propanoate is sourced from PubChem (CID 67284102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).