methyl 4-[(E)-3-oxo-3-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethoxy]prop-1-enyl]benzoate

C21H18N2O5 — CID 55384317

IUPACmethyl 4-[(E)-3-oxo-3-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethoxy]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)OC(C)c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C21H18N2O5/c1-14(19-22-23-20(28-19)16-6-4-3-5-7-16)27-18(24)13-10-15-8-11-17(12-9-15)21(25)26-2/h3-14H,1-2H3/b13-10+
InChIKeyDPPPULRZCGNEGT-JLHYYAGUSA-N
MW378.38 g/mol
LogP3.84
Rot. Bonds6

About methyl 4-[(E)-3-oxo-3-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethoxy]prop-1-enyl]benzoate

methyl 4-[(E)-3-oxo-3-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethoxy]prop-1-enyl]benzoate (PubChem CID 55384317) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is methyl 4-[(E)-3-oxo-3-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethoxy]prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-oxo-3-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethoxy]prop-1-enyl]benzoate
PubChem CID55384317
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Namemethyl 4-[(E)-3-oxo-3-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethoxy]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)OC(C)c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C21H18N2O5/c1-14(19-22-23-20(28-19)16-6-4-3-5-7-16)27-18(24)13-10-15-8-11-17(12-9-15)21(25)26-2/h3-14H,1-2H3/b13-10+
InChIKeyDPPPULRZCGNEGT-JLHYYAGUSA-N
XLogP3.84
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.84
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-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7630019
[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-phenylprop-2-enoate
CID 9415384
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7630427
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7628369
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 9061001
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 9061130
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 9061162
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 8913377
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 9287607
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7630797
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7629767

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-oxo-3-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethoxy]prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-oxo-3-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethoxy]prop-1-enyl]benzoate (CID 55384317) is methyl 4-[(E)-3-oxo-3-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethoxy]prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-oxo-3-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethoxy]prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-oxo-3-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethoxy]prop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)OC(C)c2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of methyl 4-[(E)-3-oxo-3-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethoxy]prop-1-enyl]benzoate?
The InChIKey is DPPPULRZCGNEGT-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-14(19-22-23-20(28-19)16-6-4-3-5-7-16)27-18(24)13-10-15-8-11-17(12-9-15)21(25)26-2/h3-14H,1-2H3/b13-10+.
What are the key properties of methyl 4-[(E)-3-oxo-3-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethoxy]prop-1-enyl]benzoate?
methyl 4-[(E)-3-oxo-3-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethoxy]prop-1-enyl]benzoate has a molecular weight of 378.38 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-oxo-3-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethoxy]prop-1-enyl]benzoate is sourced from PubChem (CID 55384317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).