ethyl 2-ethoxy-3-[3-[5-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoate

C22H24FNO4 — CID 25133584

IUPACethyl 2-ethoxy-3-[3-[5-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoate
SMILESCCOC(=O)C(Cc1cccc(C2=NOC(c3ccc(F)cc3)C2)c1)OCC
InChIInChI=1S/C22H24FNO4/c1-3-26-21(22(25)27-4-2)13-15-6-5-7-17(12-15)19-14-20(28-24-19)16-8-10-18(23)11-9-16/h5-12,20-21H,3-4,13-14H2,1-2H3
InChIKeyOYJQQPBHQFJAOC-UHFFFAOYSA-N
MW385.44 g/mol
LogP4.20
Rot. Bonds8

About ethyl 2-ethoxy-3-[3-[5-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoate

ethyl 2-ethoxy-3-[3-[5-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoate (PubChem CID 25133584) has the molecular formula C22H24FNO4 and a molecular weight of 385.44 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-[3-[5-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-3-[3-[5-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoate
PubChem CID25133584
Molecular FormulaC22H24FNO4
Molecular Weight385.44 g/mol
Exact Mass385.17
IUPAC Nameethyl 2-ethoxy-3-[3-[5-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoate
SMILESCCOC(=O)C(Cc1cccc(C2=NOC(c3ccc(F)cc3)C2)c1)OCC
InChIInChI=1S/C22H24FNO4/c1-3-26-21(22(25)27-4-2)13-15-6-5-7-17(12-15)19-14-20(28-24-19)16-8-10-18(23)11-9-16/h5-12,20-21H,3-4,13-14H2,1-2H3
InChIKeyOYJQQPBHQFJAOC-UHFFFAOYSA-N
XLogP4.20
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-3-[3-[5-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoate?
The IUPAC name of ethyl 2-ethoxy-3-[3-[5-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoate (CID 25133584) is ethyl 2-ethoxy-3-[3-[5-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoate.
What is the SMILES notation for ethyl 2-ethoxy-3-[3-[5-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoate?
The canonical SMILES for ethyl 2-ethoxy-3-[3-[5-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoate is CCOC(=O)C(Cc1cccc(C2=NOC(c3ccc(F)cc3)C2)c1)OCC.
What is the InChIKey of ethyl 2-ethoxy-3-[3-[5-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoate?
The InChIKey is OYJQQPBHQFJAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO4/c1-3-26-21(22(25)27-4-2)13-15-6-5-7-17(12-15)19-14-20(28-24-19)16-8-10-18(23)11-9-16/h5-12,20-21H,3-4,13-14H2,1-2H3.
What are the key properties of ethyl 2-ethoxy-3-[3-[5-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoate?
ethyl 2-ethoxy-3-[3-[5-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoate has a molecular weight of 385.44 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-3-[3-[5-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoate is sourced from PubChem (CID 25133584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).