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

C22H23ClFN3O5 — CID 67289164

IUPACethyl 3-[3-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-2-methoxyphenyl]propanoate
SMILESCCOC(=O)CCc1cc(F)cc(-c2noc(-c3cnc(OC(C)C)c(Cl)c3)n2)c1OC
InChIInChI=1S/C22H23ClFN3O5/c1-5-30-18(28)7-6-13-8-15(24)10-16(19(13)29-4)20-26-21(32-27-20)14-9-17(23)22(25-11-14)31-12(2)3/h8-12H,5-7H2,1-4H3
InChIKeyXVASPHYBCABTGB-UHFFFAOYSA-N
MW463.89 g/mol
LogP4.88
Rot. Bonds9

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

ethyl 3-[3-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-2-methoxyphenyl]propanoate (PubChem CID 67289164) has the molecular formula C22H23ClFN3O5 and a molecular weight of 463.89 g/mol. Its IUPAC name is ethyl 3-[3-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-2-methoxyphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-2-methoxyphenyl]propanoate
PubChem CID67289164
Molecular FormulaC22H23ClFN3O5
Molecular Weight463.89 g/mol
Exact Mass463.13
IUPAC Nameethyl 3-[3-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-2-methoxyphenyl]propanoate
SMILESCCOC(=O)CCc1cc(F)cc(-c2noc(-c3cnc(OC(C)C)c(Cl)c3)n2)c1OC
InChIInChI=1S/C22H23ClFN3O5/c1-5-30-18(28)7-6-13-8-15(24)10-16(19(13)29-4)20-26-21(32-27-20)14-9-17(23)22(25-11-14)31-12(2)3/h8-12H,5-7H2,1-4H3
InChIKeyXVASPHYBCABTGB-UHFFFAOYSA-N
XLogP4.88
TPSA96.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.89
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-2-methoxyphenyl]propanoate?
The IUPAC name of ethyl 3-[3-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-2-methoxyphenyl]propanoate (CID 67289164) is ethyl 3-[3-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-2-methoxyphenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-2-methoxyphenyl]propanoate?
The canonical SMILES for ethyl 3-[3-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-2-methoxyphenyl]propanoate is CCOC(=O)CCc1cc(F)cc(-c2noc(-c3cnc(OC(C)C)c(Cl)c3)n2)c1OC.
What is the InChIKey of ethyl 3-[3-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-2-methoxyphenyl]propanoate?
The InChIKey is XVASPHYBCABTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O5/c1-5-30-18(28)7-6-13-8-15(24)10-16(19(13)29-4)20-26-21(32-27-20)14-9-17(23)22(25-11-14)31-12(2)3/h8-12H,5-7H2,1-4H3.
What are the key properties of ethyl 3-[3-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-2-methoxyphenyl]propanoate?
ethyl 3-[3-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-2-methoxyphenyl]propanoate has a molecular weight of 463.89 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-5-fluoro-2-methoxyphenyl]propanoate is sourced from PubChem (CID 67289164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).