[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

C22H21FN2O5 — CID 8601321

IUPAC[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)O[C@@H](C)c2nnc(-c3ccc(F)cc3)o2)cc1OC
InChIInChI=1S/C22H21FN2O5/c1-4-28-18-11-5-15(13-19(18)27-3)6-12-20(26)29-14(2)21-24-25-22(30-21)16-7-9-17(23)10-8-16/h5-14H,4H2,1-3H3/b12-6+/t14-/m0/s1
InChIKeyHARLUTITFYZVTF-CYIWUNGXSA-N
MW412.42 g/mol
LogP4.60
Rot. Bonds8

About [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 8601321) has the molecular formula C22H21FN2O5 and a molecular weight of 412.42 g/mol. Its IUPAC name is [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
PubChem CID8601321
Molecular FormulaC22H21FN2O5
Molecular Weight412.42 g/mol
Exact Mass412.14
IUPAC Name[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)O[C@@H](C)c2nnc(-c3ccc(F)cc3)o2)cc1OC
InChIInChI=1S/C22H21FN2O5/c1-4-28-18-11-5-15(13-19(18)27-3)6-12-20(26)29-14(2)21-24-25-22(30-21)16-7-9-17(23)10-8-16/h5-14H,4H2,1-3H3/b12-6+/t14-/m0/s1
InChIKeyHARLUTITFYZVTF-CYIWUNGXSA-N
XLogP4.60
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7604148
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 8602952
[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-phenylprop-2-enoate
CID 9415384
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 46824256
[1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 18287145
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7630797
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-ethoxy-3-methoxybenzoate
CID 7630583
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 9287607
[(1S)-1-cyanoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654029
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 8640970
[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616478
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 8913377

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (CID 8601321) is [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C/C(=O)O[C@@H](C)c2nnc(-c3ccc(F)cc3)o2)cc1OC.
What is the InChIKey of [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is HARLUTITFYZVTF-CYIWUNGXSA-N. The full InChI is InChI=1S/C22H21FN2O5/c1-4-28-18-11-5-15(13-19(18)27-3)6-12-20(26)29-14(2)21-24-25-22(30-21)16-7-9-17(23)10-8-16/h5-14H,4H2,1-3H3/b12-6+/t14-/m0/s1.
What are the key properties of [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 412.42 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8601321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).